Material:

Mn2CrN3

ID:

MMD-2980

Explore database:

Compounds with the same formula: Mn2CrN3 (1 entry found)
Compounds with the same elements: Mn-Cr-N (6 entries found)
Navigation:
Space group | Lattice parameters | Thermodynamic properties | Phase diagram | Magnetic properties | Atomic positions and site-specific magnetic data | Pair-wise magnetic data | Methods | References

Space group:

Crystal system

orthorhombic

Space group number

36

Hermann-Mauguin

Cmc2_1

Hall

C 2c -2

Point group

mm2

Structure data:

Normalized formula

Mn2CrN3

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

Lattice parameters:

a (Å)

9.2352

b (Å)

5.0457

c (Å)

5.0406

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

234.879

Density (g/cm3)

5.766

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-271.3 meV/atom

Formation energy above hull

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: Mn2CrN3

1 entry found

Compounds with the same elements: Mn-Cr-N

6 entries found

Binary compounds in Mn-Cr system

1 entry found

Binary compounds in Mn-N system

12 entries found

Binary compounds in Cr-N system

85 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

12.06 μB/cell

Averaged magnetic moment

0.50 μB/atom

Magnetic polarization, Js = μ0Ms

0.60 T (= 477.5 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Mn 8b 0.677511 0.687847 0.976797 1.02 . .
2 Mn 8b 0.177511 0.812153 0.976797 1.02 . .
3 Mn 8b 0.822489 0.812153 0.476797 1.02 . .
4 Mn 8b 0.322489 0.687847 0.476797 1.02 . .
5 Mn 8b 0.177511 0.187847 0.976797 1.02 . .
6 Mn 8b 0.677511 0.312153 0.976797 1.02 . .
7 Mn 8b 0.322489 0.312153 0.476797 1.02 . .
8 Mn 8b 0.822489 0.187847 0.476797 1.02 . .
9 Cr 4a 0.658727 0.000000 0.034298 0.67 . .
10 Cr 4a 0.341273 0.000000 0.534298 0.67 . .
11 Cr 4a 0.158727 0.500000 0.034298 0.67 . .
12 Cr 4a 0.841273 0.500000 0.534298 0.67 . .
13 N 8b 0.666331 0.646094 0.339789 -0.06 . .
14 N 8b 0.166331 0.853906 0.339789 -0.06 . .
15 N 8b 0.833669 0.853906 0.839789 -0.06 . .
16 N 8b 0.333669 0.646094 0.839789 -0.06 . .
17 N 8b 0.685445 0.000000 0.404529 -0.05 . .
18 N 8b 0.314555 0.000000 0.904529 -0.05 . .
19 N 8b 0.166331 0.146094 0.339789 -0.06 . .
20 N 8b 0.666331 0.353906 0.339789 -0.06 . .
21 N 4a 0.333669 0.353906 0.839789 -0.06 . .
22 N 4a 0.833669 0.146094 0.839789 -0.06 . .
23 N 4a 0.185445 0.500000 0.404529 -0.05 . .
24 N 4a 0.814555 0.500000 0.904529 -0.05 . .
w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
Esoc100 (001): Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual Esoc values are temporarily not available while we perform maintenance.)
Terms and conditions

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 Mn 8b 2 Mn 8b 4.66 .
1 Mn 8b 3 Mn 8b 2.92 .
1 Mn 8b 4 Mn 8b 4.14 .
1 Mn 8b 5 Mn 8b 5.26 .
1 Mn 8b 6 Mn 8b 1.90 .
1 Mn 8b 7 Mn 8b 4.55 .
1 Mn 8b 8 Mn 8b 3.81 .
1 Mn 8b 9 Cr 4a 1.61 .
1 Mn 8b 10 Cr 4a 4.13 .
1 Mn 8b 11 Cr 4a 4.55 .
1 Mn 8b 12 Cr 4a 2.86 .
1 Mn 8b 13 N 8b 1.84 .
1 Mn 8b 14 N 8b 4.94 .
1 Mn 8b 15 N 8b 1.81 .
1 Mn 8b 16 N 8b 3.26 .
1 Mn 8b 17 N 8b 2.67 .
1 Mn 8b 18 N 8b 3.72 .
1 Mn 8b 19 N 8b 5.39 .
1 Mn 8b 20 N 8b 2.49 .
1 Mn 8b 21 N 4a 3.66 .
1 Mn 8b 22 N 4a 2.81 .
1 Mn 8b 23 N 4a 5.12 .
1 Mn 8b 24 N 4a 1.62 .
2 Mn 8b 3 Mn 8b 4.14 .
2 Mn 8b 4 Mn 8b 2.92 .
2 Mn 8b 5 Mn 8b 1.90 .
2 Mn 8b 6 Mn 8b 5.26 .
2 Mn 8b 7 Mn 8b 3.81 .
2 Mn 8b 8 Mn 8b 4.55 .
2 Mn 8b 9 Cr 4a 4.55 .
2 Mn 8b 10 Cr 4a 2.86 .
2 Mn 8b 11 Cr 4a 1.61 .
2 Mn 8b 12 Cr 4a 4.13 .
2 Mn 8b 13 N 8b 4.94 .
2 Mn 8b 14 N 8b 1.84 .
2 Mn 8b 15 N 8b 3.26 .
2 Mn 8b 16 N 8b 1.81 .
2 Mn 8b 17 N 8b 5.12 .
2 Mn 8b 18 N 8b 1.62 .
2 Mn 8b 19 N 8b 2.49 .
2 Mn 8b 20 N 8b 5.39 .
2 Mn 8b 21 N 4a 2.81 .
2 Mn 8b 22 N 4a 3.66 .
2 Mn 8b 23 N 4a 2.67 .
2 Mn 8b 24 N 4a 3.72 .
3 Mn 8b 4 Mn 8b 4.66 .
3 Mn 8b 5 Mn 8b 4.55 .
3 Mn 8b 6 Mn 8b 3.81 .
3 Mn 8b 7 Mn 8b 5.26 .
3 Mn 8b 8 Mn 8b 1.90 .
3 Mn 8b 9 Cr 4a 2.86 .
3 Mn 8b 10 Cr 4a 4.55 .
3 Mn 8b 11 Cr 4a 4.13 .
3 Mn 8b 12 Cr 4a 1.61 .
3 Mn 8b 13 N 8b 1.81 .
3 Mn 8b 14 N 8b 3.26 .
3 Mn 8b 15 N 8b 1.84 .
3 Mn 8b 16 N 8b 4.94 .
3 Mn 8b 17 N 8b 1.62 .
3 Mn 8b 18 N 8b 5.12 .
3 Mn 8b 19 N 8b 3.66 .
3 Mn 8b 20 N 8b 2.81 .
3 Mn 8b 21 N 4a 5.39 .
3 Mn 8b 22 N 4a 2.49 .
3 Mn 8b 23 N 4a 3.72 .
3 Mn 8b 24 N 4a 2.67 .
4 Mn 8b 5 Mn 8b 3.81 .
4 Mn 8b 6 Mn 8b 4.55 .
4 Mn 8b 7 Mn 8b 1.90 .
4 Mn 8b 8 Mn 8b 5.26 .
4 Mn 8b 9 Cr 4a 4.13 .
4 Mn 8b 10 Cr 4a 1.61 .
4 Mn 8b 11 Cr 4a 2.86 .
4 Mn 8b 12 Cr 4a 4.55 .
4 Mn 8b 13 N 8b 3.26 .
4 Mn 8b 14 N 8b 1.81 .
4 Mn 8b 15 N 8b 4.94 .
4 Mn 8b 16 N 8b 1.84 .
4 Mn 8b 17 N 8b 3.72 .
4 Mn 8b 18 N 8b 2.67 .
4 Mn 8b 19 N 8b 2.81 .
4 Mn 8b 20 N 8b 3.66 .
4 Mn 8b 21 N 4a 2.49 .
4 Mn 8b 22 N 4a 5.39 .
4 Mn 8b 23 N 4a 1.62 .
4 Mn 8b 24 N 4a 5.12 .
5 Mn 8b 6 Mn 8b 4.66 .
5 Mn 8b 7 Mn 8b 2.92 .
5 Mn 8b 8 Mn 8b 4.14 .
5 Mn 8b 9 Cr 4a 4.55 .
5 Mn 8b 10 Cr 4a 2.86 .
5 Mn 8b 11 Cr 4a 1.61 .
5 Mn 8b 12 Cr 4a 4.13 .
5 Mn 8b 13 N 8b 5.39 .
5 Mn 8b 14 N 8b 2.49 .
5 Mn 8b 15 N 8b 3.66 .
5 Mn 8b 16 N 8b 2.81 .
5 Mn 8b 17 N 8b 5.12 .
5 Mn 8b 18 N 8b 1.62 .
5 Mn 8b 19 N 8b 1.84 .
5 Mn 8b 20 N 8b 4.94 .
5 Mn 8b 21 N 4a 1.81 .
5 Mn 8b 22 N 4a 3.26 .
5 Mn 8b 23 N 4a 2.67 .
5 Mn 8b 24 N 4a 3.72 .
6 Mn 8b 7 Mn 8b 4.14 .
6 Mn 8b 8 Mn 8b 2.92 .
6 Mn 8b 9 Cr 4a 1.61 .
6 Mn 8b 10 Cr 4a 4.13 .
6 Mn 8b 11 Cr 4a 4.55 .
6 Mn 8b 12 Cr 4a 2.86 .
6 Mn 8b 13 N 8b 2.49 .
6 Mn 8b 14 N 8b 5.39 .
6 Mn 8b 15 N 8b 2.81 .
6 Mn 8b 16 N 8b 3.66 .
6 Mn 8b 17 N 8b 2.67 .
6 Mn 8b 18 N 8b 3.72 .
6 Mn 8b 19 N 8b 4.94 .
6 Mn 8b 20 N 8b 1.84 .
6 Mn 8b 21 N 4a 3.26 .
6 Mn 8b 22 N 4a 1.81 .
6 Mn 8b 23 N 4a 5.12 .
6 Mn 8b 24 N 4a 1.62 .
7 Mn 8b 8 Mn 8b 4.66 .
7 Mn 8b 9 Cr 4a 4.13 .
7 Mn 8b 10 Cr 4a 1.61 .
7 Mn 8b 11 Cr 4a 2.86 .
7 Mn 8b 12 Cr 4a 4.55 .
7 Mn 8b 13 N 8b 3.66 .
7 Mn 8b 14 N 8b 2.81 .
7 Mn 8b 15 N 8b 5.39 .
7 Mn 8b 16 N 8b 2.49 .
7 Mn 8b 17 N 8b 3.72 .
7 Mn 8b 18 N 8b 2.67 .
7 Mn 8b 19 N 8b 1.81 .
7 Mn 8b 20 N 8b 3.26 .
7 Mn 8b 21 N 4a 1.84 .
7 Mn 8b 22 N 4a 4.94 .
7 Mn 8b 23 N 4a 1.62 .
7 Mn 8b 24 N 4a 5.12 .
8 Mn 8b 9 Cr 4a 2.86 .
8 Mn 8b 10 Cr 4a 4.55 .
8 Mn 8b 11 Cr 4a 4.13 .
8 Mn 8b 12 Cr 4a 1.61 .
8 Mn 8b 13 N 8b 2.81 .
8 Mn 8b 14 N 8b 3.66 .
8 Mn 8b 15 N 8b 2.49 .
8 Mn 8b 16 N 8b 5.39 .
8 Mn 8b 17 N 8b 1.62 .
8 Mn 8b 18 N 8b 5.12 .
8 Mn 8b 19 N 8b 3.26 .
8 Mn 8b 20 N 8b 1.81 .
8 Mn 8b 21 N 4a 4.94 .
8 Mn 8b 22 N 4a 1.84 .
8 Mn 8b 23 N 4a 3.72 .
8 Mn 8b 24 N 4a 2.67 .
9 Cr 4a 10 Cr 4a 3.87 .
9 Cr 4a 11 Cr 4a 5.26 .
9 Cr 4a 12 Cr 4a 3.94 .
9 Cr 4a 13 N 8b 2.36 .
9 Cr 4a 14 N 8b 4.86 .
9 Cr 4a 15 N 8b 2.03 .
9 Cr 4a 16 N 8b 3.63 .
9 Cr 4a 17 N 8b 1.88 .
9 Cr 4a 18 N 8b 3.25 .
9 Cr 4a 19 N 8b 4.86 .
9 Cr 4a 20 N 8b 2.36 .
9 Cr 4a 21 N 4a 3.63 .
9 Cr 4a 22 N 4a 2.03 .
9 Cr 4a 23 N 4a 5.38 .
9 Cr 4a 24 N 4a 2.98 .
10 Cr 4a 11 Cr 4a 3.94 .
10 Cr 4a 12 Cr 4a 5.26 .
10 Cr 4a 13 N 8b 3.63 .
10 Cr 4a 14 N 8b 2.03 .
10 Cr 4a 15 N 8b 4.86 .
10 Cr 4a 16 N 8b 2.36 .
10 Cr 4a 17 N 8b 3.25 .
10 Cr 4a 18 N 8b 1.88 .
10 Cr 4a 19 N 8b 2.03 .
10 Cr 4a 20 N 8b 3.63 .
10 Cr 4a 21 N 4a 2.36 .
10 Cr 4a 22 N 4a 4.86 .
10 Cr 4a 23 N 4a 2.98 .
10 Cr 4a 24 N 4a 5.38 .
11 Cr 4a 12 Cr 4a 3.87 .
11 Cr 4a 13 N 8b 4.86 .
11 Cr 4a 14 N 8b 2.36 .
11 Cr 4a 15 N 8b 3.63 .
11 Cr 4a 16 N 8b 2.03 .
11 Cr 4a 17 N 8b 5.38 .
11 Cr 4a 18 N 8b 2.98 .
11 Cr 4a 19 N 8b 2.36 .
11 Cr 4a 20 N 8b 4.86 .
11 Cr 4a 21 N 4a 2.03 .
11 Cr 4a 22 N 4a 3.63 .
11 Cr 4a 23 N 4a 1.88 .
11 Cr 4a 24 N 4a 3.25 .
12 Cr 4a 13 N 8b 2.03 .
12 Cr 4a 14 N 8b 3.63 .
12 Cr 4a 15 N 8b 2.36 .
12 Cr 4a 16 N 8b 4.86 .
12 Cr 4a 17 N 8b 2.98 .
12 Cr 4a 18 N 8b 5.38 .
12 Cr 4a 19 N 8b 3.63 .
12 Cr 4a 20 N 8b 2.03 .
12 Cr 4a 21 N 4a 4.86 .
12 Cr 4a 22 N 4a 2.36 .
12 Cr 4a 23 N 4a 3.25 .
12 Cr 4a 24 N 4a 1.88 .
13 N 8b 14 N 8b 4.74 .
13 N 8b 15 N 8b 3.14 .
13 N 8b 16 N 8b 3.97 .
13 N 8b 17 N 8b 1.82 .
13 N 8b 18 N 8b 4.31 .
13 N 8b 19 N 8b 5.26 .
13 N 8b 20 N 8b 1.47 .
13 N 8b 21 N 4a 4.24 .
13 N 8b 22 N 4a 3.89 .
13 N 8b 23 N 4a 4.51 .
13 N 8b 24 N 4a 2.69 .
14 N 8b 15 N 8b 3.97 .
14 N 8b 16 N 8b 3.14 .
14 N 8b 17 N 8b 4.51 .
14 N 8b 18 N 8b 2.69 .
14 N 8b 19 N 8b 1.47 .
14 N 8b 20 N 8b 5.26 .
14 N 8b 21 N 4a 3.89 .
14 N 8b 22 N 4a 4.24 .
14 N 8b 23 N 4a 1.82 .
14 N 8b 24 N 4a 4.31 .
15 N 8b 16 N 8b 4.74 .
15 N 8b 17 N 8b 2.69 .
15 N 8b 18 N 8b 4.51 .
15 N 8b 19 N 8b 4.24 .
15 N 8b 20 N 8b 3.89 .
15 N 8b 21 N 4a 5.26 .
15 N 8b 22 N 4a 1.47 .
15 N 8b 23 N 4a 4.31 .
15 N 8b 24 N 4a 1.82 .
16 N 8b 17 N 8b 4.31 .
16 N 8b 18 N 8b 1.82 .
16 N 8b 19 N 8b 3.89 .
16 N 8b 20 N 8b 4.24 .
16 N 8b 21 N 4a 1.47 .
16 N 8b 22 N 4a 5.26 .
16 N 8b 23 N 4a 2.69 .
16 N 8b 24 N 4a 4.51 .
17 N 8b 18 N 8b 4.25 .
17 N 8b 19 N 8b 4.51 .
17 N 8b 20 N 8b 1.82 .
17 N 8b 21 N 4a 4.31 .
17 N 8b 22 N 4a 2.69 .
17 N 8b 23 N 4a 5.26 .
17 N 8b 24 N 4a 3.76 .
18 N 8b 19 N 8b 2.69 .
18 N 8b 20 N 8b 4.31 .
18 N 8b 21 N 4a 1.82 .
18 N 8b 22 N 4a 4.51 .
18 N 8b 23 N 4a 3.76 .
18 N 8b 24 N 4a 5.26 .
19 N 8b 20 N 8b 4.74 .
19 N 8b 21 N 4a 3.14 .
19 N 8b 22 N 4a 3.97 .
19 N 8b 23 N 4a 1.82 .
19 N 8b 24 N 4a 4.31 .
20 N 8b 21 N 4a 3.97 .
20 N 8b 22 N 4a 3.14 .
20 N 8b 23 N 4a 4.51 .
20 N 8b 24 N 4a 2.69 .
21 N 4a 22 N 4a 4.74 .
21 N 4a 23 N 4a 2.69 .
21 N 4a 24 N 4a 4.51 .
22 N 4a 23 N 4a 4.31 .
22 N 4a 24 N 4a 1.82 .
23 N 4a 24 N 4a 4.25 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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Terms and conditions

Pair-resolved magnetic exchange parameters:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (None, None, None) for magnetic anisotropy calculations
  • package: QE (v6.3)

LMTO-GF calculations

  • k-point grid: (kx, ky, kz) =
  • energy mesh: 41 points on an elliptical contour
  • package: Questaal (v7)

References:

References

Materials Project: mp-1246797
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