Crystal system |
orthorhombic |
Space group number |
63 |
Hermann-Mauguin |
Cmcm |
Hall |
-C 2c 2 |
Point group |
mmm |
Normalized formula |
Mn2VN3 |
The number of formula units per unit cell |
4 |
The total number of atoms per unit cell |
24 |
The number of inequivalent sites per unit cell |
4 |
Structure search |
MP |
a (Å) |
10.0782 |
b (Å) |
6.0209 |
c (Å) |
4.0245 |
α (deg.) |
90.000 |
β (deg.) |
90.000 |
γ (deg.) |
90.000 |
Volume (Å3) |
244.209 |
Density (g/cm3) |
5.517 |
DFT calculations (details) | |
---|---|
Formation energy (vs. elemental phases) |
-486.4 meV/atom |
Formation energy above hull |
|
Compounds with the same formula: Mn2VN3 |
1 entry found |
Compounds with the same elements: Mn-V-N |
6 entries found |
Binary compounds in Mn-V system |
3 entries found |
Binary compounds in Mn-N system |
12 entries found |
Binary compounds in V-N system |
No entries found |
DFT calculations (details) | |
---|---|
Magnetic ordering |
Ferromagnetic |
Total magnetic moment |
20.37 μB/cell |
Averaged magnetic moment |
0.85 μB/atom |
Magnetic polarization, Js = μ0Ms |
0.97 T (= 771.9 emu/cm3) |
LMTO-GF calculations (details) | |
---|---|
Curie temperature, TC |
|
DFT calculations (details) | |
---|---|
Magnetic easy axis |
|
Magnetic hardness parameter, κ |
|
index | species | w | x | y | z | m (μB) | Esoc100 (meV) | Esoc001 (meV) |
---|---|---|---|---|---|---|---|---|
1 | Mn | 8g | 0.665773 | 0.661608 | 0.750000 | 2.31 | . | . |
2 | Mn | 8g | 0.665773 | 0.338392 | 0.750000 | 2.31 | . | . |
3 | Mn | 8g | 0.334227 | 0.338392 | 0.250000 | 2.31 | . | . |
4 | Mn | 8g | 0.334227 | 0.661608 | 0.250000 | 2.31 | . | . |
5 | Mn | 8g | 0.165773 | 0.161608 | 0.750000 | 2.31 | . | . |
6 | Mn | 8g | 0.165773 | 0.838392 | 0.750000 | 2.31 | . | . |
7 | Mn | 8g | 0.834227 | 0.838392 | 0.250000 | 2.31 | . | . |
8 | Mn | 8g | 0.834227 | 0.161608 | 0.250000 | 2.31 | . | . |
9 | V | 4c | 0.177487 | 0.500000 | 0.750000 | -0.21 | . | . |
10 | V | 4c | 0.822513 | 0.500000 | 0.250000 | -0.21 | . | . |
11 | V | 4c | 0.677487 | 0.000000 | 0.750000 | -0.21 | . | . |
12 | V | 4c | 0.322513 | 0.000000 | 0.250000 | -0.21 | . | . |
13 | N | 8g | 0.165618 | 0.168041 | 0.250000 | 0.00 | . | . |
14 | N | 8g | 0.165618 | 0.831959 | 0.250000 | 0.00 | . | . |
15 | N | 8g | 0.834382 | 0.831959 | 0.750000 | 0.00 | . | . |
16 | N | 8g | 0.834382 | 0.168041 | 0.750000 | 0.00 | . | . |
17 | N | 8g | 0.148392 | 0.500000 | 0.250000 | 0.02 | . | . |
18 | N | 8g | 0.851608 | 0.500000 | 0.750000 | 0.02 | . | . |
19 | N | 8g | 0.665618 | 0.668041 | 0.250000 | 0.00 | . | . |
20 | N | 8g | 0.665618 | 0.331959 | 0.250000 | 0.00 | . | . |
21 | N | 4c | 0.334382 | 0.331959 | 0.750000 | 0.00 | . | . |
22 | N | 4c | 0.334382 | 0.668041 | 0.750000 | 0.00 | . | . |
23 | N | 4c | 0.648392 | 0.000000 | 0.250000 | 0.02 | . | . |
24 | N | 4c | 0.351608 | 0.000000 | 0.750000 | 0.02 | . | . |
site i | site j | distance (Å) | Jij (meV) | ||||
---|---|---|---|---|---|---|---|
1 | Mn | 8g | 2 | Mn | 8g | 1.95 | . |
1 | Mn | 8g | 3 | Mn | 8g | 4.36 | . |
1 | Mn | 8g | 4 | Mn | 8g | 3.90 | . |
1 | Mn | 8g | 5 | Mn | 8g | 5.87 | . |
1 | Mn | 8g | 6 | Mn | 8g | 5.15 | . |
1 | Mn | 8g | 7 | Mn | 8g | 2.84 | . |
1 | Mn | 8g | 8 | Mn | 8g | 4.00 | . |
1 | Mn | 8g | 9 | V | 4c | 5.02 | . |
1 | Mn | 8g | 10 | V | 4c | 2.74 | . |
1 | Mn | 8g | 11 | V | 4c | 2.04 | . |
1 | Mn | 8g | 12 | V | 4c | 4.49 | . |
1 | Mn | 8g | 13 | N | 8g | 6.19 | . |
1 | Mn | 8g | 14 | N | 8g | 5.52 | . |
1 | Mn | 8g | 15 | N | 8g | 1.98 | . |
1 | Mn | 8g | 16 | N | 8g | 3.42 | . |
1 | Mn | 8g | 17 | N | 8g | 5.35 | . |
1 | Mn | 8g | 18 | N | 8g | 2.11 | . |
1 | Mn | 8g | 19 | N | 8g | 2.01 | . |
1 | Mn | 8g | 20 | N | 8g | 2.83 | . |
1 | Mn | 8g | 21 | N | 4c | 3.89 | . |
1 | Mn | 8g | 22 | N | 4c | 3.34 | . |
1 | Mn | 8g | 23 | N | 4c | 2.87 | . |
1 | Mn | 8g | 24 | N | 4c | 3.77 | . |
2 | Mn | 8g | 3 | Mn | 8g | 3.90 | . |
2 | Mn | 8g | 4 | Mn | 8g | 4.36 | . |
2 | Mn | 8g | 5 | Mn | 8g | 5.15 | . |
2 | Mn | 8g | 6 | Mn | 8g | 5.87 | . |
2 | Mn | 8g | 7 | Mn | 8g | 4.00 | . |
2 | Mn | 8g | 8 | Mn | 8g | 2.84 | . |
2 | Mn | 8g | 9 | V | 4c | 5.02 | . |
2 | Mn | 8g | 10 | V | 4c | 2.74 | . |
2 | Mn | 8g | 11 | V | 4c | 2.04 | . |
2 | Mn | 8g | 12 | V | 4c | 4.49 | . |
2 | Mn | 8g | 13 | N | 8g | 5.52 | . |
2 | Mn | 8g | 14 | N | 8g | 6.19 | . |
2 | Mn | 8g | 15 | N | 8g | 3.42 | . |
2 | Mn | 8g | 16 | N | 8g | 1.98 | . |
2 | Mn | 8g | 17 | N | 8g | 5.35 | . |
2 | Mn | 8g | 18 | N | 8g | 2.11 | . |
2 | Mn | 8g | 19 | N | 8g | 2.83 | . |
2 | Mn | 8g | 20 | N | 8g | 2.01 | . |
2 | Mn | 8g | 21 | N | 4c | 3.34 | . |
2 | Mn | 8g | 22 | N | 4c | 3.89 | . |
2 | Mn | 8g | 23 | N | 4c | 2.87 | . |
2 | Mn | 8g | 24 | N | 4c | 3.77 | . |
3 | Mn | 8g | 4 | Mn | 8g | 1.95 | . |
3 | Mn | 8g | 5 | Mn | 8g | 2.84 | . |
3 | Mn | 8g | 6 | Mn | 8g | 4.00 | . |
3 | Mn | 8g | 7 | Mn | 8g | 5.87 | . |
3 | Mn | 8g | 8 | Mn | 8g | 5.15 | . |
3 | Mn | 8g | 9 | V | 4c | 2.74 | . |
3 | Mn | 8g | 10 | V | 4c | 5.02 | . |
3 | Mn | 8g | 11 | V | 4c | 4.49 | . |
3 | Mn | 8g | 12 | V | 4c | 2.04 | . |
3 | Mn | 8g | 13 | N | 8g | 1.98 | . |
3 | Mn | 8g | 14 | N | 8g | 3.42 | . |
3 | Mn | 8g | 15 | N | 8g | 6.19 | . |
3 | Mn | 8g | 16 | N | 8g | 5.52 | . |
3 | Mn | 8g | 17 | N | 8g | 2.11 | . |
3 | Mn | 8g | 18 | N | 8g | 5.35 | . |
3 | Mn | 8g | 19 | N | 8g | 3.89 | . |
3 | Mn | 8g | 20 | N | 8g | 3.34 | . |
3 | Mn | 8g | 21 | N | 4c | 2.01 | . |
3 | Mn | 8g | 22 | N | 4c | 2.83 | . |
3 | Mn | 8g | 23 | N | 4c | 3.77 | . |
3 | Mn | 8g | 24 | N | 4c | 2.87 | . |
4 | Mn | 8g | 5 | Mn | 8g | 4.00 | . |
4 | Mn | 8g | 6 | Mn | 8g | 2.84 | . |
4 | Mn | 8g | 7 | Mn | 8g | 5.15 | . |
4 | Mn | 8g | 8 | Mn | 8g | 5.87 | . |
4 | Mn | 8g | 9 | V | 4c | 2.74 | . |
4 | Mn | 8g | 10 | V | 4c | 5.02 | . |
4 | Mn | 8g | 11 | V | 4c | 4.49 | . |
4 | Mn | 8g | 12 | V | 4c | 2.04 | . |
4 | Mn | 8g | 13 | N | 8g | 3.42 | . |
4 | Mn | 8g | 14 | N | 8g | 1.98 | . |
4 | Mn | 8g | 15 | N | 8g | 5.52 | . |
4 | Mn | 8g | 16 | N | 8g | 6.19 | . |
4 | Mn | 8g | 17 | N | 8g | 2.11 | . |
4 | Mn | 8g | 18 | N | 8g | 5.35 | . |
4 | Mn | 8g | 19 | N | 8g | 3.34 | . |
4 | Mn | 8g | 20 | N | 8g | 3.89 | . |
4 | Mn | 8g | 21 | N | 4c | 2.83 | . |
4 | Mn | 8g | 22 | N | 4c | 2.01 | . |
4 | Mn | 8g | 23 | N | 4c | 3.77 | . |
4 | Mn | 8g | 24 | N | 4c | 2.87 | . |
5 | Mn | 8g | 6 | Mn | 8g | 1.95 | . |
5 | Mn | 8g | 7 | Mn | 8g | 4.36 | . |
5 | Mn | 8g | 8 | Mn | 8g | 3.90 | . |
5 | Mn | 8g | 9 | V | 4c | 2.04 | . |
5 | Mn | 8g | 10 | V | 4c | 4.49 | . |
5 | Mn | 8g | 11 | V | 4c | 5.02 | . |
5 | Mn | 8g | 12 | V | 4c | 2.74 | . |
5 | Mn | 8g | 13 | N | 8g | 2.01 | . |
5 | Mn | 8g | 14 | N | 8g | 2.83 | . |
5 | Mn | 8g | 15 | N | 8g | 3.89 | . |
5 | Mn | 8g | 16 | N | 8g | 3.34 | . |
5 | Mn | 8g | 17 | N | 8g | 2.87 | . |
5 | Mn | 8g | 18 | N | 8g | 3.77 | . |
5 | Mn | 8g | 19 | N | 8g | 6.19 | . |
5 | Mn | 8g | 20 | N | 8g | 5.52 | . |
5 | Mn | 8g | 21 | N | 4c | 1.98 | . |
5 | Mn | 8g | 22 | N | 4c | 3.42 | . |
5 | Mn | 8g | 23 | N | 4c | 5.35 | . |
5 | Mn | 8g | 24 | N | 4c | 2.11 | . |
6 | Mn | 8g | 7 | Mn | 8g | 3.90 | . |
6 | Mn | 8g | 8 | Mn | 8g | 4.36 | . |
6 | Mn | 8g | 9 | V | 4c | 2.04 | . |
6 | Mn | 8g | 10 | V | 4c | 4.49 | . |
6 | Mn | 8g | 11 | V | 4c | 5.02 | . |
6 | Mn | 8g | 12 | V | 4c | 2.74 | . |
6 | Mn | 8g | 13 | N | 8g | 2.83 | . |
6 | Mn | 8g | 14 | N | 8g | 2.01 | . |
6 | Mn | 8g | 15 | N | 8g | 3.34 | . |
6 | Mn | 8g | 16 | N | 8g | 3.89 | . |
6 | Mn | 8g | 17 | N | 8g | 2.87 | . |
6 | Mn | 8g | 18 | N | 8g | 3.77 | . |
6 | Mn | 8g | 19 | N | 8g | 5.52 | . |
6 | Mn | 8g | 20 | N | 8g | 6.19 | . |
6 | Mn | 8g | 21 | N | 4c | 3.42 | . |
6 | Mn | 8g | 22 | N | 4c | 1.98 | . |
6 | Mn | 8g | 23 | N | 4c | 5.35 | . |
6 | Mn | 8g | 24 | N | 4c | 2.11 | . |
7 | Mn | 8g | 8 | Mn | 8g | 1.95 | . |
7 | Mn | 8g | 9 | V | 4c | 4.49 | . |
7 | Mn | 8g | 10 | V | 4c | 2.04 | . |
7 | Mn | 8g | 11 | V | 4c | 2.74 | . |
7 | Mn | 8g | 12 | V | 4c | 5.02 | . |
7 | Mn | 8g | 13 | N | 8g | 3.89 | . |
7 | Mn | 8g | 14 | N | 8g | 3.34 | . |
7 | Mn | 8g | 15 | N | 8g | 2.01 | . |
7 | Mn | 8g | 16 | N | 8g | 2.83 | . |
7 | Mn | 8g | 17 | N | 8g | 3.77 | . |
7 | Mn | 8g | 18 | N | 8g | 2.87 | . |
7 | Mn | 8g | 19 | N | 8g | 1.98 | . |
7 | Mn | 8g | 20 | N | 8g | 3.42 | . |
7 | Mn | 8g | 21 | N | 4c | 6.19 | . |
7 | Mn | 8g | 22 | N | 4c | 5.52 | . |
7 | Mn | 8g | 23 | N | 4c | 2.11 | . |
7 | Mn | 8g | 24 | N | 4c | 5.35 | . |
8 | Mn | 8g | 9 | V | 4c | 4.49 | . |
8 | Mn | 8g | 10 | V | 4c | 2.04 | . |
8 | Mn | 8g | 11 | V | 4c | 2.74 | . |
8 | Mn | 8g | 12 | V | 4c | 5.02 | . |
8 | Mn | 8g | 13 | N | 8g | 3.34 | . |
8 | Mn | 8g | 14 | N | 8g | 3.89 | . |
8 | Mn | 8g | 15 | N | 8g | 2.83 | . |
8 | Mn | 8g | 16 | N | 8g | 2.01 | . |
8 | Mn | 8g | 17 | N | 8g | 3.77 | . |
8 | Mn | 8g | 18 | N | 8g | 2.87 | . |
8 | Mn | 8g | 19 | N | 8g | 3.42 | . |
8 | Mn | 8g | 20 | N | 8g | 1.98 | . |
8 | Mn | 8g | 21 | N | 4c | 5.52 | . |
8 | Mn | 8g | 22 | N | 4c | 6.19 | . |
8 | Mn | 8g | 23 | N | 4c | 2.11 | . |
8 | Mn | 8g | 24 | N | 4c | 5.35 | . |
9 | V | 4c | 10 | V | 4c | 4.10 | . |
9 | V | 4c | 11 | V | 4c | 5.87 | . |
9 | V | 4c | 12 | V | 4c | 3.90 | . |
9 | V | 4c | 13 | N | 8g | 2.84 | . |
9 | V | 4c | 14 | N | 8g | 2.84 | . |
9 | V | 4c | 15 | N | 8g | 3.99 | . |
9 | V | 4c | 16 | N | 8g | 3.99 | . |
9 | V | 4c | 17 | N | 8g | 2.03 | . |
9 | V | 4c | 18 | N | 8g | 3.28 | . |
9 | V | 4c | 19 | N | 8g | 5.41 | . |
9 | V | 4c | 20 | N | 8g | 5.41 | . |
9 | V | 4c | 21 | N | 4c | 1.88 | . |
9 | V | 4c | 22 | N | 4c | 1.88 | . |
9 | V | 4c | 23 | N | 4c | 5.97 | . |
9 | V | 4c | 24 | N | 4c | 3.48 | . |
10 | V | 4c | 11 | V | 4c | 3.90 | . |
10 | V | 4c | 12 | V | 4c | 5.87 | . |
10 | V | 4c | 13 | N | 8g | 3.99 | . |
10 | V | 4c | 14 | N | 8g | 3.99 | . |
10 | V | 4c | 15 | N | 8g | 2.84 | . |
10 | V | 4c | 16 | N | 8g | 2.84 | . |
10 | V | 4c | 17 | N | 8g | 3.28 | . |
10 | V | 4c | 18 | N | 8g | 2.03 | . |
10 | V | 4c | 19 | N | 8g | 1.88 | . |
10 | V | 4c | 20 | N | 8g | 1.88 | . |
10 | V | 4c | 21 | N | 4c | 5.41 | . |
10 | V | 4c | 22 | N | 4c | 5.41 | . |
10 | V | 4c | 23 | N | 4c | 3.48 | . |
10 | V | 4c | 24 | N | 4c | 5.97 | . |
11 | V | 4c | 12 | V | 4c | 4.10 | . |
11 | V | 4c | 13 | N | 8g | 5.41 | . |
11 | V | 4c | 14 | N | 8g | 5.41 | . |
11 | V | 4c | 15 | N | 8g | 1.88 | . |
11 | V | 4c | 16 | N | 8g | 1.88 | . |
11 | V | 4c | 17 | N | 8g | 5.97 | . |
11 | V | 4c | 18 | N | 8g | 3.48 | . |
11 | V | 4c | 19 | N | 8g | 2.84 | . |
11 | V | 4c | 20 | N | 8g | 2.84 | . |
11 | V | 4c | 21 | N | 4c | 3.99 | . |
11 | V | 4c | 22 | N | 4c | 3.99 | . |
11 | V | 4c | 23 | N | 4c | 2.03 | . |
11 | V | 4c | 24 | N | 4c | 3.28 | . |
12 | V | 4c | 13 | N | 8g | 1.88 | . |
12 | V | 4c | 14 | N | 8g | 1.88 | . |
12 | V | 4c | 15 | N | 8g | 5.41 | . |
12 | V | 4c | 16 | N | 8g | 5.41 | . |
12 | V | 4c | 17 | N | 8g | 3.48 | . |
12 | V | 4c | 18 | N | 8g | 5.97 | . |
12 | V | 4c | 19 | N | 8g | 3.99 | . |
12 | V | 4c | 20 | N | 8g | 3.99 | . |
12 | V | 4c | 21 | N | 4c | 2.84 | . |
12 | V | 4c | 22 | N | 4c | 2.84 | . |
12 | V | 4c | 23 | N | 4c | 3.28 | . |
12 | V | 4c | 24 | N | 4c | 2.03 | . |
13 | N | 8g | 14 | N | 8g | 2.02 | . |
13 | N | 8g | 15 | N | 8g | 4.39 | . |
13 | N | 8g | 16 | N | 8g | 3.90 | . |
13 | N | 8g | 17 | N | 8g | 2.01 | . |
13 | N | 8g | 18 | N | 8g | 4.25 | . |
13 | N | 8g | 19 | N | 8g | 5.87 | . |
13 | N | 8g | 20 | N | 8g | 5.13 | . |
13 | N | 8g | 21 | N | 4c | 2.81 | . |
13 | N | 8g | 22 | N | 4c | 4.00 | . |
13 | N | 8g | 23 | N | 4c | 4.97 | . |
13 | N | 8g | 24 | N | 4c | 2.93 | . |
14 | N | 8g | 15 | N | 8g | 3.90 | . |
14 | N | 8g | 16 | N | 8g | 4.39 | . |
14 | N | 8g | 17 | N | 8g | 2.01 | . |
14 | N | 8g | 18 | N | 8g | 4.25 | . |
14 | N | 8g | 19 | N | 8g | 5.13 | . |
14 | N | 8g | 20 | N | 8g | 5.87 | . |
14 | N | 8g | 21 | N | 4c | 4.00 | . |
14 | N | 8g | 22 | N | 4c | 2.81 | . |
14 | N | 8g | 23 | N | 4c | 4.97 | . |
14 | N | 8g | 24 | N | 4c | 2.93 | . |
15 | N | 8g | 16 | N | 8g | 2.02 | . |
15 | N | 8g | 17 | N | 8g | 4.25 | . |
15 | N | 8g | 18 | N | 8g | 2.01 | . |
15 | N | 8g | 19 | N | 8g | 2.81 | . |
15 | N | 8g | 20 | N | 8g | 4.00 | . |
15 | N | 8g | 21 | N | 4c | 5.87 | . |
15 | N | 8g | 22 | N | 4c | 5.13 | . |
15 | N | 8g | 23 | N | 4c | 2.93 | . |
15 | N | 8g | 24 | N | 4c | 4.97 | . |
16 | N | 8g | 17 | N | 8g | 4.25 | . |
16 | N | 8g | 18 | N | 8g | 2.01 | . |
16 | N | 8g | 19 | N | 8g | 4.00 | . |
16 | N | 8g | 20 | N | 8g | 2.81 | . |
16 | N | 8g | 21 | N | 4c | 5.13 | . |
16 | N | 8g | 22 | N | 4c | 5.87 | . |
16 | N | 8g | 23 | N | 4c | 2.93 | . |
16 | N | 8g | 24 | N | 4c | 4.97 | . |
17 | N | 8g | 18 | N | 8g | 3.60 | . |
17 | N | 8g | 19 | N | 8g | 4.97 | . |
17 | N | 8g | 20 | N | 8g | 4.97 | . |
17 | N | 8g | 21 | N | 4c | 2.93 | . |
17 | N | 8g | 22 | N | 4c | 2.93 | . |
17 | N | 8g | 23 | N | 4c | 5.87 | . |
17 | N | 8g | 24 | N | 4c | 4.16 | . |
18 | N | 8g | 19 | N | 8g | 2.93 | . |
18 | N | 8g | 20 | N | 8g | 2.93 | . |
18 | N | 8g | 21 | N | 4c | 4.97 | . |
18 | N | 8g | 22 | N | 4c | 4.97 | . |
18 | N | 8g | 23 | N | 4c | 4.16 | . |
18 | N | 8g | 24 | N | 4c | 5.87 | . |
19 | N | 8g | 20 | N | 8g | 2.02 | . |
19 | N | 8g | 21 | N | 4c | 4.39 | . |
19 | N | 8g | 22 | N | 4c | 3.90 | . |
19 | N | 8g | 23 | N | 4c | 2.01 | . |
19 | N | 8g | 24 | N | 4c | 4.25 | . |
20 | N | 8g | 21 | N | 4c | 3.90 | . |
20 | N | 8g | 22 | N | 4c | 4.39 | . |
20 | N | 8g | 23 | N | 4c | 2.01 | . |
20 | N | 8g | 24 | N | 4c | 4.25 | . |
21 | N | 4c | 22 | N | 4c | 2.02 | . |
21 | N | 4c | 23 | N | 4c | 4.25 | . |
21 | N | 4c | 24 | N | 4c | 2.01 | . |
22 | N | 4c | 23 | N | 4c | 4.25 | . |
22 | N | 4c | 24 | N | 4c | 2.01 | . |
23 | N | 4c | 24 | N | 4c | 3.60 | . |
DFT calculations |
|
LMTO-GF calculations |
|
References |
Materials Project: mp-1245505 |