Material:

YMn12

ID:

MMD-974

Explore database:

Compounds with the same formula: YMn12 (1 entry found)
Compounds with the same elements: Y-Mn (3 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

tetragonal

Space group number

139

Hermann-Mauguin

I4/mmm

Hall

-I 4 2

Point group

4/mmm

Structure data:

Normalized formula

YMn12

The number of formula units per unit cell

2

The total number of atoms per unit cell

26

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

8.2781

b (Å)

8.2781

c (Å)

4.7108

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

322.812

Density (g/cm3)

7.697

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

2.5 meV/atom

Formation energy above hull

2.5 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: YMn12

1 entry found

Compounds with the same elements: Y-Mn

3 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

5.39 μB/cell

Averaged magnetic moment

0.21 μB/atom

Magnetic polarization, Js = μ0Ms

0.19 T (= 151.2 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 Y 2a 0.000000 0.000000 0.000000 0.01 . .
2 Y 2a 0.500000 0.500000 0.500000 0.01 . .
3 Mn 8f 0.250000 0.750000 0.250000 -1.15 . .
4 Mn 8f 0.634623 0.000000 0.000000 0.42 . .
5 Mn 8f 0.500000 0.865377 0.500000 0.42 . .
6 Mn 8f 0.500000 0.134623 0.500000 0.42 . .
7 Mn 8f 0.365377 0.000000 0.000000 0.42 . .
8 Mn 8f 0.229557 0.000000 0.500000 1.36 . .
9 Mn 8f 0.500000 0.270443 0.000000 1.36 . .
10 Mn 8f 0.500000 0.729557 0.000000 1.36 . .
11 Mn 8i 0.770443 0.000000 0.500000 1.36 . .
12 Mn 8i 0.250000 0.750000 0.750000 -1.15 . .
13 Mn 8i 0.250000 0.250000 0.250000 -1.15 . .
14 Mn 8i 0.250000 0.250000 0.750000 -1.15 . .
15 Mn 8i 0.750000 0.250000 0.750000 -1.15 . .
16 Mn 8i 0.134623 0.500000 0.500000 0.42 . .
17 Mn 8i 0.000000 0.365377 0.000000 0.42 . .
18 Mn 8i 0.000000 0.634623 0.000000 0.42 . .
19 Mn 8j 0.865377 0.500000 0.500000 0.42 . .
20 Mn 8j 0.729557 0.500000 0.000000 1.36 . .
21 Mn 8j 0.000000 0.770443 0.500000 1.36 . .
22 Mn 8j 0.000000 0.229557 0.500000 1.36 . .
23 Mn 8j 0.270443 0.500000 0.000000 1.36 . .
24 Mn 8j 0.750000 0.250000 0.250000 -1.15 . .
25 Mn 8j 0.750000 0.750000 0.750000 -1.15 . .
26 Mn 8j 0.750000 0.750000 0.250000 -1.15 . .
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 Y 2a 2 Y 2a 6.31 .
1 Y 2a 3 Mn 8f 3.15 .
1 Y 2a 4 Mn 8f 3.02 .
1 Y 2a 5 Mn 8f 4.89 .
1 Y 2a 6 Mn 8f 4.89 .
1 Y 2a 7 Mn 8f 3.02 .
1 Y 2a 8 Mn 8f 3.03 .
1 Y 2a 9 Mn 8f 4.71 .
1 Y 2a 10 Mn 8f 4.71 .
1 Y 2a 11 Mn 8i 3.03 .
1 Y 2a 12 Mn 8i 3.15 .
1 Y 2a 13 Mn 8i 3.15 .
1 Y 2a 14 Mn 8i 3.15 .
1 Y 2a 15 Mn 8i 3.15 .
1 Y 2a 16 Mn 8i 4.89 .
1 Y 2a 17 Mn 8i 3.02 .
1 Y 2a 18 Mn 8i 3.02 .
1 Y 2a 19 Mn 8j 4.89 .
1 Y 2a 20 Mn 8j 4.71 .
1 Y 2a 21 Mn 8j 3.03 .
1 Y 2a 22 Mn 8j 3.03 .
1 Y 2a 23 Mn 8j 4.71 .
1 Y 2a 24 Mn 8j 3.15 .
1 Y 2a 25 Mn 8j 3.15 .
1 Y 2a 26 Mn 8j 3.15 .
2 Y 2a 3 Mn 8f 3.15 .
2 Y 2a 4 Mn 8f 4.89 .
2 Y 2a 5 Mn 8f 3.02 .
2 Y 2a 6 Mn 8f 3.02 .
2 Y 2a 7 Mn 8f 4.89 .
2 Y 2a 8 Mn 8f 4.71 .
2 Y 2a 9 Mn 8f 3.03 .
2 Y 2a 10 Mn 8f 3.03 .
2 Y 2a 11 Mn 8i 4.71 .
2 Y 2a 12 Mn 8i 3.15 .
2 Y 2a 13 Mn 8i 3.15 .
2 Y 2a 14 Mn 8i 3.15 .
2 Y 2a 15 Mn 8i 3.15 .
2 Y 2a 16 Mn 8i 3.02 .
2 Y 2a 17 Mn 8i 4.89 .
2 Y 2a 18 Mn 8i 4.89 .
2 Y 2a 19 Mn 8j 3.02 .
2 Y 2a 20 Mn 8j 3.03 .
2 Y 2a 21 Mn 8j 4.71 .
2 Y 2a 22 Mn 8j 4.71 .
2 Y 2a 23 Mn 8j 3.03 .
2 Y 2a 24 Mn 8j 3.15 .
2 Y 2a 25 Mn 8j 3.15 .
2 Y 2a 26 Mn 8j 3.15 .
3 Mn 8f 4 Mn 8f 3.98 .
3 Mn 8f 5 Mn 8f 2.57 .
3 Mn 8f 6 Mn 8f 3.98 .
3 Mn 8f 7 Mn 8f 2.57 .
3 Mn 8f 8 Mn 8f 2.39 .
3 Mn 8f 9 Mn 8f 4.63 .
3 Mn 8f 10 Mn 8f 2.39 .
3 Mn 8f 11 Mn 8i 4.63 .
3 Mn 8f 12 Mn 8i 2.36 .
3 Mn 8f 13 Mn 8i 4.14 .
3 Mn 8f 14 Mn 8i 4.76 .
3 Mn 8f 15 Mn 8i 6.31 .
3 Mn 8f 16 Mn 8i 2.57 .
3 Mn 8f 17 Mn 8i 3.98 .
3 Mn 8f 18 Mn 8i 2.57 .
3 Mn 8f 19 Mn 8j 3.98 .
3 Mn 8f 20 Mn 8j 4.63 .
3 Mn 8f 21 Mn 8j 2.39 .
3 Mn 8f 22 Mn 8j 4.63 .
3 Mn 8f 23 Mn 8j 2.39 .
3 Mn 8f 24 Mn 8j 5.85 .
3 Mn 8f 25 Mn 8j 4.76 .
3 Mn 8f 26 Mn 8j 4.14 .
4 Mn 8f 5 Mn 8f 2.83 .
4 Mn 8f 6 Mn 8f 2.83 .
4 Mn 8f 7 Mn 8f 2.23 .
4 Mn 8f 8 Mn 8f 4.10 .
4 Mn 8f 9 Mn 8f 2.50 .
4 Mn 8f 10 Mn 8f 2.50 .
4 Mn 8f 11 Mn 8i 2.61 .
4 Mn 8f 12 Mn 8i 3.98 .
4 Mn 8f 13 Mn 8i 3.98 .
4 Mn 8f 14 Mn 8i 3.98 .
4 Mn 8f 15 Mn 8i 2.57 .
4 Mn 8f 16 Mn 8i 6.31 .
4 Mn 8f 17 Mn 8i 4.28 .
4 Mn 8f 18 Mn 8i 4.28 .
4 Mn 8f 19 Mn 8j 5.13 .
4 Mn 8f 20 Mn 8j 4.21 .
4 Mn 8f 21 Mn 8j 4.28 .
4 Mn 8f 22 Mn 8j 4.28 .
4 Mn 8f 23 Mn 8j 5.12 .
4 Mn 8f 24 Mn 8j 2.57 .
4 Mn 8f 25 Mn 8j 2.57 .
4 Mn 8f 26 Mn 8j 2.57 .
5 Mn 8f 6 Mn 8f 2.23 .
5 Mn 8f 7 Mn 8f 2.83 .
5 Mn 8f 8 Mn 8f 2.50 .
5 Mn 8f 9 Mn 8f 4.10 .
5 Mn 8f 10 Mn 8f 2.61 .
5 Mn 8f 11 Mn 8i 2.50 .
5 Mn 8f 12 Mn 8i 2.57 .
5 Mn 8f 13 Mn 8i 3.98 .
5 Mn 8f 14 Mn 8i 3.98 .
5 Mn 8f 15 Mn 8i 3.98 .
5 Mn 8f 16 Mn 8i 4.28 .
5 Mn 8f 17 Mn 8i 6.31 .
5 Mn 8f 18 Mn 8i 5.13 .
5 Mn 8f 19 Mn 8j 4.28 .
5 Mn 8f 20 Mn 8j 4.28 .
5 Mn 8f 21 Mn 8j 4.21 .
5 Mn 8f 22 Mn 8j 5.12 .
5 Mn 8f 23 Mn 8j 4.28 .
5 Mn 8f 24 Mn 8j 3.98 .
5 Mn 8f 25 Mn 8j 2.57 .
5 Mn 8f 26 Mn 8j 2.57 .
6 Mn 8f 7 Mn 8f 2.83 .
6 Mn 8f 8 Mn 8f 2.50 .
6 Mn 8f 9 Mn 8f 2.61 .
6 Mn 8f 10 Mn 8f 4.10 .
6 Mn 8f 11 Mn 8i 2.50 .
6 Mn 8f 12 Mn 8i 3.98 .
6 Mn 8f 13 Mn 8i 2.57 .
6 Mn 8f 14 Mn 8i 2.57 .
6 Mn 8f 15 Mn 8i 2.57 .
6 Mn 8f 16 Mn 8i 4.28 .
6 Mn 8f 17 Mn 8i 5.13 .
6 Mn 8f 18 Mn 8i 6.31 .
6 Mn 8f 19 Mn 8j 4.28 .
6 Mn 8f 20 Mn 8j 4.28 .
6 Mn 8f 21 Mn 8j 5.12 .
6 Mn 8f 22 Mn 8j 4.21 .
6 Mn 8f 23 Mn 8j 4.28 .
6 Mn 8f 24 Mn 8j 2.57 .
6 Mn 8f 25 Mn 8j 3.98 .
6 Mn 8f 26 Mn 8j 3.98 .
7 Mn 8f 8 Mn 8f 2.61 .
7 Mn 8f 9 Mn 8f 2.50 .
7 Mn 8f 10 Mn 8f 2.50 .
7 Mn 8f 11 Mn 8i 4.10 .
7 Mn 8f 12 Mn 8i 2.57 .
7 Mn 8f 13 Mn 8i 2.57 .
7 Mn 8f 14 Mn 8i 2.57 .
7 Mn 8f 15 Mn 8i 3.98 .
7 Mn 8f 16 Mn 8i 5.13 .
7 Mn 8f 17 Mn 8i 4.28 .
7 Mn 8f 18 Mn 8i 4.28 .
7 Mn 8f 19 Mn 8j 6.31 .
7 Mn 8f 20 Mn 8j 5.12 .
7 Mn 8f 21 Mn 8j 4.28 .
7 Mn 8f 22 Mn 8j 4.28 .
7 Mn 8f 23 Mn 8j 4.21 .
7 Mn 8f 24 Mn 8j 3.98 .
7 Mn 8f 25 Mn 8j 3.98 .
7 Mn 8f 26 Mn 8j 3.98 .
8 Mn 8f 9 Mn 8f 3.95 .
8 Mn 8f 10 Mn 8f 3.95 .
8 Mn 8f 11 Mn 8i 3.80 .
8 Mn 8f 12 Mn 8i 2.39 .
8 Mn 8f 13 Mn 8i 2.39 .
8 Mn 8f 14 Mn 8i 2.39 .
8 Mn 8f 15 Mn 8i 4.63 .
8 Mn 8f 16 Mn 8i 4.21 .
8 Mn 8f 17 Mn 8i 4.28 .
8 Mn 8f 18 Mn 8i 4.28 .
8 Mn 8f 19 Mn 8j 5.12 .
8 Mn 8f 20 Mn 8j 6.31 .
8 Mn 8f 21 Mn 8j 2.69 .
8 Mn 8f 22 Mn 8j 2.69 .
8 Mn 8f 23 Mn 8j 4.77 .
8 Mn 8f 24 Mn 8j 4.63 .
8 Mn 8f 25 Mn 8j 4.63 .
8 Mn 8f 26 Mn 8j 4.63 .
9 Mn 8f 10 Mn 8f 3.80 .
9 Mn 8f 11 Mn 8i 3.95 .
9 Mn 8f 12 Mn 8i 4.63 .
9 Mn 8f 13 Mn 8i 2.39 .
9 Mn 8f 14 Mn 8i 2.39 .
9 Mn 8f 15 Mn 8i 2.39 .
9 Mn 8f 16 Mn 8i 4.28 .
9 Mn 8f 17 Mn 8i 4.21 .
9 Mn 8f 18 Mn 8i 5.12 .
9 Mn 8f 19 Mn 8j 4.28 .
9 Mn 8f 20 Mn 8j 2.69 .
9 Mn 8f 21 Mn 8j 6.31 .
9 Mn 8f 22 Mn 8j 4.77 .
9 Mn 8f 23 Mn 8j 2.69 .
9 Mn 8f 24 Mn 8j 2.39 .
9 Mn 8f 25 Mn 8j 4.63 .
9 Mn 8f 26 Mn 8j 4.63 .
10 Mn 8f 11 Mn 8i 3.95 .
10 Mn 8f 12 Mn 8i 2.39 .
10 Mn 8f 13 Mn 8i 4.63 .
10 Mn 8f 14 Mn 8i 4.63 .
10 Mn 8f 15 Mn 8i 4.63 .
10 Mn 8f 16 Mn 8i 4.28 .
10 Mn 8f 17 Mn 8i 5.12 .
10 Mn 8f 18 Mn 8i 4.21 .
10 Mn 8f 19 Mn 8j 4.28 .
10 Mn 8f 20 Mn 8j 2.69 .
10 Mn 8f 21 Mn 8j 4.77 .
10 Mn 8f 22 Mn 8j 6.31 .
10 Mn 8f 23 Mn 8j 2.69 .
10 Mn 8f 24 Mn 8j 4.63 .
10 Mn 8f 25 Mn 8j 2.39 .
10 Mn 8f 26 Mn 8j 2.39 .
11 Mn 8i 12 Mn 8i 4.63 .
11 Mn 8i 13 Mn 8i 4.63 .
11 Mn 8i 14 Mn 8i 4.63 .
11 Mn 8i 15 Mn 8i 2.39 .
11 Mn 8i 16 Mn 8i 5.12 .
11 Mn 8i 17 Mn 8i 4.28 .
11 Mn 8i 18 Mn 8i 4.28 .
11 Mn 8i 19 Mn 8j 4.21 .
11 Mn 8i 20 Mn 8j 4.77 .
11 Mn 8i 21 Mn 8j 2.69 .
11 Mn 8i 22 Mn 8j 2.69 .
11 Mn 8i 23 Mn 8j 6.31 .
11 Mn 8i 24 Mn 8j 2.39 .
11 Mn 8i 25 Mn 8j 2.39 .
11 Mn 8i 26 Mn 8j 2.39 .
12 Mn 8i 13 Mn 8i 4.76 .
12 Mn 8i 14 Mn 8i 4.14 .
12 Mn 8i 15 Mn 8i 5.85 .
12 Mn 8i 16 Mn 8i 2.57 .
12 Mn 8i 17 Mn 8i 3.98 .
12 Mn 8i 18 Mn 8i 2.57 .
12 Mn 8i 19 Mn 8j 3.98 .
12 Mn 8i 20 Mn 8j 4.63 .
12 Mn 8i 21 Mn 8j 2.39 .
12 Mn 8i 22 Mn 8j 4.63 .
12 Mn 8i 23 Mn 8j 2.39 .
12 Mn 8i 24 Mn 8j 6.31 .
12 Mn 8i 25 Mn 8j 4.14 .
12 Mn 8i 26 Mn 8j 4.76 .
13 Mn 8i 14 Mn 8i 2.36 .
13 Mn 8i 15 Mn 8i 4.76 .
13 Mn 8i 16 Mn 8i 2.57 .
13 Mn 8i 17 Mn 8i 2.57 .
13 Mn 8i 18 Mn 8i 3.98 .
13 Mn 8i 19 Mn 8j 3.98 .
13 Mn 8i 20 Mn 8j 4.63 .
13 Mn 8i 21 Mn 8j 4.63 .
13 Mn 8i 22 Mn 8j 2.39 .
13 Mn 8i 23 Mn 8j 2.39 .
13 Mn 8i 24 Mn 8j 4.14 .
13 Mn 8i 25 Mn 8j 6.31 .
13 Mn 8i 26 Mn 8j 5.85 .
14 Mn 8i 15 Mn 8i 4.14 .
14 Mn 8i 16 Mn 8i 2.57 .
14 Mn 8i 17 Mn 8i 2.57 .
14 Mn 8i 18 Mn 8i 3.98 .
14 Mn 8i 19 Mn 8j 3.98 .
14 Mn 8i 20 Mn 8j 4.63 .
14 Mn 8i 21 Mn 8j 4.63 .
14 Mn 8i 22 Mn 8j 2.39 .
14 Mn 8i 23 Mn 8j 2.39 .
14 Mn 8i 24 Mn 8j 4.76 .
14 Mn 8i 25 Mn 8j 5.85 .
14 Mn 8i 26 Mn 8j 6.31 .
15 Mn 8i 16 Mn 8i 3.98 .
15 Mn 8i 17 Mn 8i 2.57 .
15 Mn 8i 18 Mn 8i 3.98 .
15 Mn 8i 19 Mn 8j 2.57 .
15 Mn 8i 20 Mn 8j 2.39 .
15 Mn 8i 21 Mn 8j 4.63 .
15 Mn 8i 22 Mn 8j 2.39 .
15 Mn 8i 23 Mn 8j 4.63 .
15 Mn 8i 24 Mn 8j 2.36 .
15 Mn 8i 25 Mn 8j 4.14 .
15 Mn 8i 26 Mn 8j 4.76 .
16 Mn 8i 17 Mn 8i 2.83 .
16 Mn 8i 18 Mn 8i 2.83 .
16 Mn 8i 19 Mn 8j 2.23 .
16 Mn 8i 20 Mn 8j 4.10 .
16 Mn 8i 21 Mn 8j 2.50 .
16 Mn 8i 22 Mn 8j 2.50 .
16 Mn 8i 23 Mn 8j 2.61 .
16 Mn 8i 24 Mn 8j 3.98 .
16 Mn 8i 25 Mn 8j 3.98 .
16 Mn 8i 26 Mn 8j 3.98 .
17 Mn 8i 18 Mn 8i 2.23 .
17 Mn 8i 19 Mn 8j 2.83 .
17 Mn 8i 20 Mn 8j 2.50 .
17 Mn 8i 21 Mn 8j 4.10 .
17 Mn 8i 22 Mn 8j 2.61 .
17 Mn 8i 23 Mn 8j 2.50 .
17 Mn 8i 24 Mn 8j 2.57 .
17 Mn 8i 25 Mn 8j 3.98 .
17 Mn 8i 26 Mn 8j 3.98 .
18 Mn 8i 19 Mn 8j 2.83 .
18 Mn 8i 20 Mn 8j 2.50 .
18 Mn 8i 21 Mn 8j 2.61 .
18 Mn 8i 22 Mn 8j 4.10 .
18 Mn 8i 23 Mn 8j 2.50 .
18 Mn 8i 24 Mn 8j 3.98 .
18 Mn 8i 25 Mn 8j 2.57 .
18 Mn 8i 26 Mn 8j 2.57 .
19 Mn 8j 20 Mn 8j 2.61 .
19 Mn 8j 21 Mn 8j 2.50 .
19 Mn 8j 22 Mn 8j 2.50 .
19 Mn 8j 23 Mn 8j 4.10 .
19 Mn 8j 24 Mn 8j 2.57 .
19 Mn 8j 25 Mn 8j 2.57 .
19 Mn 8j 26 Mn 8j 2.57 .
20 Mn 8j 21 Mn 8j 3.95 .
20 Mn 8j 22 Mn 8j 3.95 .
20 Mn 8j 23 Mn 8j 3.80 .
20 Mn 8j 24 Mn 8j 2.39 .
20 Mn 8j 25 Mn 8j 2.39 .
20 Mn 8j 26 Mn 8j 2.39 .
21 Mn 8j 22 Mn 8j 3.80 .
21 Mn 8j 23 Mn 8j 3.95 .
21 Mn 8j 24 Mn 8j 4.63 .
21 Mn 8j 25 Mn 8j 2.39 .
21 Mn 8j 26 Mn 8j 2.39 .
22 Mn 8j 23 Mn 8j 3.95 .
22 Mn 8j 24 Mn 8j 2.39 .
22 Mn 8j 25 Mn 8j 4.63 .
22 Mn 8j 26 Mn 8j 4.63 .
23 Mn 8j 24 Mn 8j 4.63 .
23 Mn 8j 25 Mn 8j 4.63 .
23 Mn 8j 26 Mn 8j 4.63 .
24 Mn 8j 25 Mn 8j 4.76 .
24 Mn 8j 26 Mn 8j 4.14 .
25 Mn 8j 26 Mn 8j 2.36 .
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:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

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-22508
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