Material:

ZrMn2

ID:

MMD-970

Explore database:

Compounds with the same formula: ZrMn2 (3 entries found)
Compounds with the same elements: Zr-Mn (7 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

cubic

Space group number

227

Hermann-Mauguin

Fd-3m

Hall

F 4d 2 3 -1d

Point group

m-3m

Structure data:

Normalized formula

ZrMn2

The number of formula units per unit cell

8

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

2

Structure search

MP

Lattice parameters:

a (Å)

7.0356

b (Å)

7.0356

c (Å)

7.0356

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

348.262

Density (g/cm3)

7.671

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-193.1 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: ZrMn2

3 entries found

Compounds with the same elements: Zr-Mn

7 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

12.27 μB/cell

Averaged magnetic moment

0.51 μB/atom

Magnetic polarization, Js = μ0Ms

0.41 T (= 326.3 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Kd-a

0.00 MJ/m3 (= 0.01 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.15

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Zr 8b 0.750000 0.250000 0.250000 -0.20 . .
2 Zr 8b 0.500000 0.500000 0.500000 -0.20 . .
3 Zr 8b 0.750000 0.750000 0.750000 -0.20 . .
4 Zr 8b 0.500000 0.000000 0.000000 -0.20 . .
5 Zr 8b 0.250000 0.250000 0.750000 -0.20 . .
6 Zr 8b 0.000000 0.500000 0.000000 -0.20 . .
7 Zr 8b 0.250000 0.750000 0.250000 -0.20 . .
8 Zr 8b 0.000000 0.000000 0.500000 -0.20 . .
9 Mn 16c 0.875000 0.125000 0.875000 0.93 . .
10 Mn 16c 0.375000 0.375000 0.125000 0.93 . .
11 Mn 16c 0.125000 0.375000 0.375000 0.93 . .
12 Mn 16c 0.125000 0.125000 0.125000 0.93 . .
13 Mn 16c 0.875000 0.625000 0.375000 0.93 . .
14 Mn 16c 0.375000 0.875000 0.625000 0.93 . .
15 Mn 16c 0.125000 0.875000 0.875000 0.93 . .
16 Mn 16c 0.125000 0.625000 0.625000 0.93 . .
17 Mn 16c 0.375000 0.125000 0.375000 0.93 . .
18 Mn 16c 0.875000 0.375000 0.625000 0.93 . .
19 Mn 16c 0.625000 0.375000 0.875000 0.93 . .
20 Mn 16c 0.625000 0.125000 0.625000 0.93 . .
21 Mn 16c 0.375000 0.625000 0.875000 0.93 . .
22 Mn 16c 0.875000 0.875000 0.125000 0.93 . .
23 Mn 16c 0.625000 0.875000 0.375000 0.93 . .
24 Mn 16c 0.625000 0.625000 0.125000 0.93 . .
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 Zr 8b 2 Zr 8b 3.05 .
1 Zr 8b 3 Zr 8b 4.97 .
1 Zr 8b 4 Zr 8b 3.05 .
1 Zr 8b 5 Zr 8b 4.97 .
1 Zr 8b 6 Zr 8b 3.05 .
1 Zr 8b 7 Zr 8b 4.97 .
1 Zr 8b 8 Zr 8b 3.05 .
1 Zr 8b 9 Mn 16c 2.92 .
1 Zr 8b 10 Mn 16c 2.92 .
1 Zr 8b 11 Mn 16c 2.92 .
1 Zr 8b 12 Mn 16c 2.92 .
1 Zr 8b 13 Mn 16c 2.92 .
1 Zr 8b 14 Mn 16c 4.57 .
1 Zr 8b 15 Mn 16c 4.57 .
1 Zr 8b 16 Mn 16c 4.57 .
1 Zr 8b 17 Mn 16c 2.92 .
1 Zr 8b 18 Mn 16c 2.92 .
1 Zr 8b 19 Mn 16c 2.92 .
1 Zr 8b 20 Mn 16c 2.92 .
1 Zr 8b 21 Mn 16c 4.57 .
1 Zr 8b 22 Mn 16c 2.92 .
1 Zr 8b 23 Mn 16c 2.92 .
1 Zr 8b 24 Mn 16c 2.92 .
2 Zr 8b 3 Zr 8b 3.05 .
2 Zr 8b 4 Zr 8b 4.97 .
2 Zr 8b 5 Zr 8b 3.05 .
2 Zr 8b 6 Zr 8b 4.97 .
2 Zr 8b 7 Zr 8b 3.05 .
2 Zr 8b 8 Zr 8b 4.97 .
2 Zr 8b 9 Mn 16c 4.57 .
2 Zr 8b 10 Mn 16c 2.92 .
2 Zr 8b 11 Mn 16c 2.92 .
2 Zr 8b 12 Mn 16c 4.57 .
2 Zr 8b 13 Mn 16c 2.92 .
2 Zr 8b 14 Mn 16c 2.92 .
2 Zr 8b 15 Mn 16c 4.57 .
2 Zr 8b 16 Mn 16c 2.92 .
2 Zr 8b 17 Mn 16c 2.92 .
2 Zr 8b 18 Mn 16c 2.92 .
2 Zr 8b 19 Mn 16c 2.92 .
2 Zr 8b 20 Mn 16c 2.92 .
2 Zr 8b 21 Mn 16c 2.92 .
2 Zr 8b 22 Mn 16c 4.57 .
2 Zr 8b 23 Mn 16c 2.92 .
2 Zr 8b 24 Mn 16c 2.92 .
3 Zr 8b 4 Zr 8b 3.05 .
3 Zr 8b 5 Zr 8b 4.97 .
3 Zr 8b 6 Zr 8b 3.05 .
3 Zr 8b 7 Zr 8b 4.97 .
3 Zr 8b 8 Zr 8b 3.05 .
3 Zr 8b 9 Mn 16c 2.92 .
3 Zr 8b 10 Mn 16c 4.57 .
3 Zr 8b 11 Mn 16c 4.57 .
3 Zr 8b 12 Mn 16c 4.57 .
3 Zr 8b 13 Mn 16c 2.92 .
3 Zr 8b 14 Mn 16c 2.92 .
3 Zr 8b 15 Mn 16c 2.92 .
3 Zr 8b 16 Mn 16c 2.92 .
3 Zr 8b 17 Mn 16c 4.57 .
3 Zr 8b 18 Mn 16c 2.92 .
3 Zr 8b 19 Mn 16c 2.92 .
3 Zr 8b 20 Mn 16c 2.92 .
3 Zr 8b 21 Mn 16c 2.92 .
3 Zr 8b 22 Mn 16c 2.92 .
3 Zr 8b 23 Mn 16c 2.92 .
3 Zr 8b 24 Mn 16c 2.92 .
4 Zr 8b 5 Zr 8b 3.05 .
4 Zr 8b 6 Zr 8b 4.97 .
4 Zr 8b 7 Zr 8b 3.05 .
4 Zr 8b 8 Zr 8b 4.97 .
4 Zr 8b 9 Mn 16c 2.92 .
4 Zr 8b 10 Mn 16c 2.92 .
4 Zr 8b 11 Mn 16c 4.57 .
4 Zr 8b 12 Mn 16c 2.92 .
4 Zr 8b 13 Mn 16c 4.57 .
4 Zr 8b 14 Mn 16c 2.92 .
4 Zr 8b 15 Mn 16c 2.92 .
4 Zr 8b 16 Mn 16c 4.57 .
4 Zr 8b 17 Mn 16c 2.92 .
4 Zr 8b 18 Mn 16c 4.57 .
4 Zr 8b 19 Mn 16c 2.92 .
4 Zr 8b 20 Mn 16c 2.92 .
4 Zr 8b 21 Mn 16c 2.92 .
4 Zr 8b 22 Mn 16c 2.92 .
4 Zr 8b 23 Mn 16c 2.92 .
4 Zr 8b 24 Mn 16c 2.92 .
5 Zr 8b 6 Zr 8b 3.05 .
5 Zr 8b 7 Zr 8b 4.97 .
5 Zr 8b 8 Zr 8b 3.05 .
5 Zr 8b 9 Mn 16c 2.92 .
5 Zr 8b 10 Mn 16c 2.92 .
5 Zr 8b 11 Mn 16c 2.92 .
5 Zr 8b 12 Mn 16c 2.92 .
5 Zr 8b 13 Mn 16c 4.57 .
5 Zr 8b 14 Mn 16c 2.92 .
5 Zr 8b 15 Mn 16c 2.92 .
5 Zr 8b 16 Mn 16c 2.92 .
5 Zr 8b 17 Mn 16c 2.92 .
5 Zr 8b 18 Mn 16c 2.92 .
5 Zr 8b 19 Mn 16c 2.92 .
5 Zr 8b 20 Mn 16c 2.92 .
5 Zr 8b 21 Mn 16c 2.92 .
5 Zr 8b 22 Mn 16c 4.57 .
5 Zr 8b 23 Mn 16c 4.57 .
5 Zr 8b 24 Mn 16c 4.57 .
6 Zr 8b 7 Zr 8b 3.05 .
6 Zr 8b 8 Zr 8b 4.97 .
6 Zr 8b 9 Mn 16c 2.92 .
6 Zr 8b 10 Mn 16c 2.92 .
6 Zr 8b 11 Mn 16c 2.92 .
6 Zr 8b 12 Mn 16c 2.92 .
6 Zr 8b 13 Mn 16c 2.92 .
6 Zr 8b 14 Mn 16c 4.57 .
6 Zr 8b 15 Mn 16c 2.92 .
6 Zr 8b 16 Mn 16c 2.92 .
6 Zr 8b 17 Mn 16c 4.57 .
6 Zr 8b 18 Mn 16c 2.92 .
6 Zr 8b 19 Mn 16c 2.92 .
6 Zr 8b 20 Mn 16c 4.57 .
6 Zr 8b 21 Mn 16c 2.92 .
6 Zr 8b 22 Mn 16c 2.92 .
6 Zr 8b 23 Mn 16c 4.57 .
6 Zr 8b 24 Mn 16c 2.92 .
7 Zr 8b 8 Zr 8b 3.05 .
7 Zr 8b 9 Mn 16c 4.57 .
7 Zr 8b 10 Mn 16c 2.92 .
7 Zr 8b 11 Mn 16c 2.92 .
7 Zr 8b 12 Mn 16c 2.92 .
7 Zr 8b 13 Mn 16c 2.92 .
7 Zr 8b 14 Mn 16c 2.92 .
7 Zr 8b 15 Mn 16c 2.92 .
7 Zr 8b 16 Mn 16c 2.92 .
7 Zr 8b 17 Mn 16c 2.92 .
7 Zr 8b 18 Mn 16c 4.57 .
7 Zr 8b 19 Mn 16c 4.57 .
7 Zr 8b 20 Mn 16c 4.57 .
7 Zr 8b 21 Mn 16c 2.92 .
7 Zr 8b 22 Mn 16c 2.92 .
7 Zr 8b 23 Mn 16c 2.92 .
7 Zr 8b 24 Mn 16c 2.92 .
8 Zr 8b 9 Mn 16c 2.92 .
8 Zr 8b 10 Mn 16c 4.57 .
8 Zr 8b 11 Mn 16c 2.92 .
8 Zr 8b 12 Mn 16c 2.92 .
8 Zr 8b 13 Mn 16c 2.92 .
8 Zr 8b 14 Mn 16c 2.92 .
8 Zr 8b 15 Mn 16c 2.92 .
8 Zr 8b 16 Mn 16c 2.92 .
8 Zr 8b 17 Mn 16c 2.92 .
8 Zr 8b 18 Mn 16c 2.92 .
8 Zr 8b 19 Mn 16c 4.57 .
8 Zr 8b 20 Mn 16c 2.92 .
8 Zr 8b 21 Mn 16c 4.57 .
8 Zr 8b 22 Mn 16c 2.92 .
8 Zr 8b 23 Mn 16c 2.92 .
8 Zr 8b 24 Mn 16c 4.57 .
9 Mn 16c 10 Mn 16c 4.31 .
9 Mn 16c 11 Mn 16c 4.31 .
9 Mn 16c 12 Mn 16c 2.49 .
9 Mn 16c 13 Mn 16c 4.97 .
9 Mn 16c 14 Mn 16c 4.31 .
9 Mn 16c 15 Mn 16c 2.49 .
9 Mn 16c 16 Mn 16c 4.31 .
9 Mn 16c 17 Mn 16c 4.97 .
9 Mn 16c 18 Mn 16c 2.49 .
9 Mn 16c 19 Mn 16c 2.49 .
9 Mn 16c 20 Mn 16c 2.49 .
9 Mn 16c 21 Mn 16c 4.97 .
9 Mn 16c 22 Mn 16c 2.49 .
9 Mn 16c 23 Mn 16c 4.31 .
9 Mn 16c 24 Mn 16c 4.31 .
10 Mn 16c 11 Mn 16c 2.49 .
10 Mn 16c 12 Mn 16c 2.49 .
10 Mn 16c 13 Mn 16c 4.31 .
10 Mn 16c 14 Mn 16c 4.97 .
10 Mn 16c 15 Mn 16c 4.31 .
10 Mn 16c 16 Mn 16c 4.31 .
10 Mn 16c 17 Mn 16c 2.49 .
10 Mn 16c 18 Mn 16c 4.97 .
10 Mn 16c 19 Mn 16c 2.49 .
10 Mn 16c 20 Mn 16c 4.31 .
10 Mn 16c 21 Mn 16c 2.49 .
10 Mn 16c 22 Mn 16c 4.97 .
10 Mn 16c 23 Mn 16c 4.31 .
10 Mn 16c 24 Mn 16c 2.49 .
11 Mn 16c 12 Mn 16c 2.49 .
11 Mn 16c 13 Mn 16c 2.49 .
11 Mn 16c 14 Mn 16c 4.31 .
11 Mn 16c 15 Mn 16c 4.97 .
11 Mn 16c 16 Mn 16c 2.49 .
11 Mn 16c 17 Mn 16c 2.49 .
11 Mn 16c 18 Mn 16c 2.49 .
11 Mn 16c 19 Mn 16c 4.97 .
11 Mn 16c 20 Mn 16c 4.31 .
11 Mn 16c 21 Mn 16c 4.31 .
11 Mn 16c 22 Mn 16c 4.31 .
11 Mn 16c 23 Mn 16c 4.97 .
11 Mn 16c 24 Mn 16c 4.31 .
12 Mn 16c 13 Mn 16c 4.31 .
12 Mn 16c 14 Mn 16c 4.31 .
12 Mn 16c 15 Mn 16c 2.49 .
12 Mn 16c 16 Mn 16c 4.97 .
12 Mn 16c 17 Mn 16c 2.49 .
12 Mn 16c 18 Mn 16c 4.31 .
12 Mn 16c 19 Mn 16c 4.31 .
12 Mn 16c 20 Mn 16c 4.97 .
12 Mn 16c 21 Mn 16c 4.31 .
12 Mn 16c 22 Mn 16c 2.49 .
12 Mn 16c 23 Mn 16c 4.31 .
12 Mn 16c 24 Mn 16c 4.97 .
13 Mn 16c 14 Mn 16c 4.31 .
13 Mn 16c 15 Mn 16c 4.31 .
13 Mn 16c 16 Mn 16c 2.49 .
13 Mn 16c 17 Mn 16c 4.97 .
13 Mn 16c 18 Mn 16c 2.49 .
13 Mn 16c 19 Mn 16c 4.31 .
13 Mn 16c 20 Mn 16c 4.31 .
13 Mn 16c 21 Mn 16c 4.97 .
13 Mn 16c 22 Mn 16c 2.49 .
13 Mn 16c 23 Mn 16c 2.49 .
13 Mn 16c 24 Mn 16c 2.49 .
14 Mn 16c 15 Mn 16c 2.49 .
14 Mn 16c 16 Mn 16c 2.49 .
14 Mn 16c 17 Mn 16c 2.49 .
14 Mn 16c 18 Mn 16c 4.97 .
14 Mn 16c 19 Mn 16c 4.31 .
14 Mn 16c 20 Mn 16c 2.49 .
14 Mn 16c 21 Mn 16c 2.49 .
14 Mn 16c 22 Mn 16c 4.97 .
14 Mn 16c 23 Mn 16c 2.49 .
14 Mn 16c 24 Mn 16c 4.31 .
15 Mn 16c 16 Mn 16c 2.49 .
15 Mn 16c 17 Mn 16c 4.31 .
15 Mn 16c 18 Mn 16c 4.31 .
15 Mn 16c 19 Mn 16c 4.97 .
15 Mn 16c 20 Mn 16c 4.31 .
15 Mn 16c 21 Mn 16c 2.49 .
15 Mn 16c 22 Mn 16c 2.49 .
15 Mn 16c 23 Mn 16c 4.97 .
15 Mn 16c 24 Mn 16c 4.31 .
16 Mn 16c 17 Mn 16c 4.31 .
16 Mn 16c 18 Mn 16c 2.49 .
16 Mn 16c 19 Mn 16c 4.31 .
16 Mn 16c 20 Mn 16c 4.97 .
16 Mn 16c 21 Mn 16c 2.49 .
16 Mn 16c 22 Mn 16c 4.31 .
16 Mn 16c 23 Mn 16c 4.31 .
16 Mn 16c 24 Mn 16c 4.97 .
17 Mn 16c 18 Mn 16c 4.31 .
17 Mn 16c 19 Mn 16c 4.31 .
17 Mn 16c 20 Mn 16c 2.49 .
17 Mn 16c 21 Mn 16c 4.97 .
17 Mn 16c 22 Mn 16c 4.31 .
17 Mn 16c 23 Mn 16c 2.49 .
17 Mn 16c 24 Mn 16c 4.31 .
18 Mn 16c 19 Mn 16c 2.49 .
18 Mn 16c 20 Mn 16c 2.49 .
18 Mn 16c 21 Mn 16c 4.31 .
18 Mn 16c 22 Mn 16c 4.97 .
18 Mn 16c 23 Mn 16c 4.31 .
18 Mn 16c 24 Mn 16c 4.31 .
19 Mn 16c 20 Mn 16c 2.49 .
19 Mn 16c 21 Mn 16c 2.49 .
19 Mn 16c 22 Mn 16c 4.31 .
19 Mn 16c 23 Mn 16c 4.97 .
19 Mn 16c 24 Mn 16c 2.49 .
20 Mn 16c 21 Mn 16c 4.31 .
20 Mn 16c 22 Mn 16c 4.31 .
20 Mn 16c 23 Mn 16c 2.49 .
20 Mn 16c 24 Mn 16c 4.97 .
21 Mn 16c 22 Mn 16c 4.31 .
21 Mn 16c 23 Mn 16c 4.31 .
21 Mn 16c 24 Mn 16c 2.49 .
22 Mn 16c 23 Mn 16c 2.49 .
22 Mn 16c 24 Mn 16c 2.49 .
23 Mn 16c 24 Mn 16c 2.49 .
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) = (8, 8, 8) 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-2116
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