Material:

ZrMn2

ID:

MMD-900

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

hexagonal

Space group number

194

Hermann-Mauguin

P6_3/mmc

Hall

-P 6c 2c

Point group

6/mmm

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

5

Structure search

MP

Lattice parameters:

a (Å)

4.9452

b (Å)

4.9452

c (Å)

16.4153

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

347.653

Density (g/cm3)

7.684

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-192.6 meV/atom

Formation energy above hull

0.5 meV/atom

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

11.17 μB/cell

Averaged magnetic moment

0.47 μB/atom

Magnetic polarization, Js = μ0Ms

0.37 T (= 294.4 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.28 MJ/m3 (= -0.60 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

1.57

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Zr 4e 0.000000 0.000000 0.093023 -0.18 . .
2 Zr 4e 0.000000 0.000000 0.593023 -0.18 . .
3 Zr 4e 0.000000 0.000000 0.906977 -0.18 . .
4 Zr 4e 0.000000 0.000000 0.406977 -0.18 . .
5 Zr 4f 0.333333 0.666667 0.843349 -0.16 . .
6 Zr 4f 0.666667 0.333333 0.343349 -0.16 . .
7 Zr 4f 0.666667 0.333333 0.156651 -0.16 . .
8 Zr 4f 0.333333 0.666667 0.656651 -0.16 . .
9 Mn 4f 0.333333 0.666667 0.125057 1.20 . .
10 Mn 4f 0.666667 0.333333 0.625057 1.20 . .
11 Mn 4f 0.666667 0.333333 0.874943 1.20 . .
12 Mn 4f 0.333333 0.666667 0.374943 1.20 . .
13 Mn 6g 0.500000 0.000000 0.000000 0.80 . .
14 Mn 6g 0.500000 0.500000 0.500000 0.80 . .
15 Mn 6g 0.000000 0.500000 0.500000 0.80 . .
16 Mn 6g 0.000000 0.500000 0.000000 0.80 . .
17 Mn 6g 0.500000 0.500000 0.000000 0.80 . .
18 Mn 6g 0.500000 0.000000 0.500000 0.80 . .
19 Mn 6h 0.163941 0.327883 0.250000 0.60 . .
20 Mn 6h 0.836059 0.163941 0.750000 0.60 . .
21 Mn 6h 0.327883 0.163941 0.750000 0.60 . .
22 Mn 6h 0.672117 0.836059 0.250000 0.60 . .
23 Mn 6h 0.163941 0.836059 0.250000 0.60 . .
24 Mn 6h 0.836059 0.672117 0.750000 0.60 . .
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 4e 2 Zr 4e 8.21 .
1 Zr 4e 3 Zr 4e 3.05 .
1 Zr 4e 4 Zr 4e 5.15 .
1 Zr 4e 5 Zr 4f 4.99 .
1 Zr 4e 6 Zr 4f 5.00 .
1 Zr 4e 7 Zr 4f 3.04 .
1 Zr 4e 8 Zr 4f 7.71 .
1 Zr 4e 9 Mn 4f 2.90 .
1 Zr 4e 10 Mn 4f 8.20 .
1 Zr 4e 11 Mn 4f 4.58 .
1 Zr 4e 12 Mn 4f 5.44 .
1 Zr 4e 13 Mn 6g 2.91 .
1 Zr 4e 14 Mn 6g 7.12 .
1 Zr 4e 15 Mn 6g 7.12 .
1 Zr 4e 16 Mn 6g 2.91 .
1 Zr 4e 17 Mn 6g 2.91 .
1 Zr 4e 18 Mn 6g 7.12 .
1 Zr 4e 19 Mn 6h 2.93 .
1 Zr 4e 20 Mn 6h 5.80 .
1 Zr 4e 21 Mn 6h 5.80 .
1 Zr 4e 22 Mn 6h 2.93 .
1 Zr 4e 23 Mn 6h 2.93 .
1 Zr 4e 24 Mn 6h 5.80 .
2 Zr 4e 3 Zr 4e 5.15 .
2 Zr 4e 4 Zr 4e 3.05 .
2 Zr 4e 5 Zr 4f 5.00 .
2 Zr 4e 6 Zr 4f 4.99 .
2 Zr 4e 7 Zr 4f 7.71 .
2 Zr 4e 8 Zr 4f 3.04 .
2 Zr 4e 9 Mn 4f 8.20 .
2 Zr 4e 10 Mn 4f 2.90 .
2 Zr 4e 11 Mn 4f 5.44 .
2 Zr 4e 12 Mn 4f 4.58 .
2 Zr 4e 13 Mn 6g 7.12 .
2 Zr 4e 14 Mn 6g 2.91 .
2 Zr 4e 15 Mn 6g 2.91 .
2 Zr 4e 16 Mn 6g 7.12 .
2 Zr 4e 17 Mn 6g 7.12 .
2 Zr 4e 18 Mn 6g 2.91 .
2 Zr 4e 19 Mn 6h 5.80 .
2 Zr 4e 20 Mn 6h 2.93 .
2 Zr 4e 21 Mn 6h 2.93 .
2 Zr 4e 22 Mn 6h 5.80 .
2 Zr 4e 23 Mn 6h 5.80 .
2 Zr 4e 24 Mn 6h 2.93 .
3 Zr 4e 4 Zr 4e 8.21 .
3 Zr 4e 5 Zr 4f 3.04 .
3 Zr 4e 6 Zr 4f 7.71 .
3 Zr 4e 7 Zr 4f 4.99 .
3 Zr 4e 8 Zr 4f 5.00 .
3 Zr 4e 9 Mn 4f 4.58 .
3 Zr 4e 10 Mn 4f 5.44 .
3 Zr 4e 11 Mn 4f 2.90 .
3 Zr 4e 12 Mn 4f 8.20 .
3 Zr 4e 13 Mn 6g 2.91 .
3 Zr 4e 14 Mn 6g 7.12 .
3 Zr 4e 15 Mn 6g 7.12 .
3 Zr 4e 16 Mn 6g 2.91 .
3 Zr 4e 17 Mn 6g 2.91 .
3 Zr 4e 18 Mn 6g 7.12 .
3 Zr 4e 19 Mn 6h 5.80 .
3 Zr 4e 20 Mn 6h 2.93 .
3 Zr 4e 21 Mn 6h 2.93 .
3 Zr 4e 22 Mn 6h 5.80 .
3 Zr 4e 23 Mn 6h 5.80 .
3 Zr 4e 24 Mn 6h 2.93 .
4 Zr 4e 5 Zr 4f 7.71 .
4 Zr 4e 6 Zr 4f 3.04 .
4 Zr 4e 7 Zr 4f 5.00 .
4 Zr 4e 8 Zr 4f 4.99 .
4 Zr 4e 9 Mn 4f 5.44 .
4 Zr 4e 10 Mn 4f 4.58 .
4 Zr 4e 11 Mn 4f 8.20 .
4 Zr 4e 12 Mn 4f 2.90 .
4 Zr 4e 13 Mn 6g 7.12 .
4 Zr 4e 14 Mn 6g 2.91 .
4 Zr 4e 15 Mn 6g 2.91 .
4 Zr 4e 16 Mn 6g 7.12 .
4 Zr 4e 17 Mn 6g 7.12 .
4 Zr 4e 18 Mn 6g 2.91 .
4 Zr 4e 19 Mn 6h 2.93 .
4 Zr 4e 20 Mn 6h 5.80 .
4 Zr 4e 21 Mn 6h 5.80 .
4 Zr 4e 22 Mn 6h 2.93 .
4 Zr 4e 23 Mn 6h 2.93 .
4 Zr 4e 24 Mn 6h 5.80 .
5 Zr 4f 6 Zr 4f 8.69 .
5 Zr 4f 7 Zr 4f 5.88 .
5 Zr 4f 8 Zr 4f 3.06 .
5 Zr 4f 9 Mn 4f 4.62 .
5 Zr 4f 10 Mn 4f 4.58 .
5 Zr 4f 11 Mn 4f 2.90 .
5 Zr 4f 12 Mn 4f 7.69 .
5 Zr 4f 13 Mn 6g 2.94 .
5 Zr 4f 14 Mn 6g 5.81 .
5 Zr 4f 15 Mn 6g 5.81 .
5 Zr 4f 16 Mn 6g 2.94 .
5 Zr 4f 17 Mn 6g 2.94 .
5 Zr 4f 18 Mn 6g 5.81 .
5 Zr 4f 19 Mn 6h 6.83 .
5 Zr 4f 20 Mn 6h 2.91 .
5 Zr 4f 21 Mn 6h 2.91 .
5 Zr 4f 22 Mn 6h 6.83 .
5 Zr 4f 23 Mn 6h 6.83 .
5 Zr 4f 24 Mn 6h 2.91 .
6 Zr 4f 7 Zr 4f 3.06 .
6 Zr 4f 8 Zr 4f 5.88 .
6 Zr 4f 9 Mn 4f 4.58 .
6 Zr 4f 10 Mn 4f 4.62 .
6 Zr 4f 11 Mn 4f 7.69 .
6 Zr 4f 12 Mn 4f 2.90 .
6 Zr 4f 13 Mn 6g 5.81 .
6 Zr 4f 14 Mn 6g 2.94 .
6 Zr 4f 15 Mn 6g 2.94 .
6 Zr 4f 16 Mn 6g 5.81 .
6 Zr 4f 17 Mn 6g 5.81 .
6 Zr 4f 18 Mn 6g 2.94 .
6 Zr 4f 19 Mn 6h 2.91 .
6 Zr 4f 20 Mn 6h 6.83 .
6 Zr 4f 21 Mn 6h 6.83 .
6 Zr 4f 22 Mn 6h 2.91 .
6 Zr 4f 23 Mn 6h 2.91 .
6 Zr 4f 24 Mn 6h 6.83 .
7 Zr 4f 8 Zr 4f 8.69 .
7 Zr 4f 9 Mn 4f 2.90 .
7 Zr 4f 10 Mn 4f 7.69 .
7 Zr 4f 11 Mn 4f 4.62 .
7 Zr 4f 12 Mn 4f 4.58 .
7 Zr 4f 13 Mn 6g 2.94 .
7 Zr 4f 14 Mn 6g 5.81 .
7 Zr 4f 15 Mn 6g 5.81 .
7 Zr 4f 16 Mn 6g 2.94 .
7 Zr 4f 17 Mn 6g 2.94 .
7 Zr 4f 18 Mn 6g 5.81 .
7 Zr 4f 19 Mn 6h 2.91 .
7 Zr 4f 20 Mn 6h 6.83 .
7 Zr 4f 21 Mn 6h 6.83 .
7 Zr 4f 22 Mn 6h 2.91 .
7 Zr 4f 23 Mn 6h 2.91 .
7 Zr 4f 24 Mn 6h 6.83 .
8 Zr 4f 9 Mn 4f 7.69 .
8 Zr 4f 10 Mn 4f 2.90 .
8 Zr 4f 11 Mn 4f 4.58 .
8 Zr 4f 12 Mn 4f 4.62 .
8 Zr 4f 13 Mn 6g 5.81 .
8 Zr 4f 14 Mn 6g 2.94 .
8 Zr 4f 15 Mn 6g 2.94 .
8 Zr 4f 16 Mn 6g 5.81 .
8 Zr 4f 17 Mn 6g 5.81 .
8 Zr 4f 18 Mn 6g 2.94 .
8 Zr 4f 19 Mn 6h 6.83 .
8 Zr 4f 20 Mn 6h 2.91 .
8 Zr 4f 21 Mn 6h 2.91 .
8 Zr 4f 22 Mn 6h 6.83 .
8 Zr 4f 23 Mn 6h 6.83 .
8 Zr 4f 24 Mn 6h 2.91 .
9 Mn 4f 10 Mn 4f 8.69 .
9 Mn 4f 11 Mn 4f 5.00 .
9 Mn 4f 12 Mn 4f 4.10 .
9 Mn 4f 13 Mn 6g 2.50 .
9 Mn 4f 14 Mn 6g 6.32 .
9 Mn 4f 15 Mn 6g 6.32 .
9 Mn 4f 16 Mn 6g 2.50 .
9 Mn 4f 17 Mn 6g 2.50 .
9 Mn 4f 18 Mn 6g 6.32 .
9 Mn 4f 19 Mn 6h 2.51 .
9 Mn 4f 20 Mn 6h 6.63 .
9 Mn 4f 21 Mn 6h 6.63 .
9 Mn 4f 22 Mn 6h 2.51 .
9 Mn 4f 23 Mn 6h 2.51 .
9 Mn 4f 24 Mn 6h 6.63 .
10 Mn 4f 11 Mn 4f 4.10 .
10 Mn 4f 12 Mn 4f 5.00 .
10 Mn 4f 13 Mn 6g 6.32 .
10 Mn 4f 14 Mn 6g 2.50 .
10 Mn 4f 15 Mn 6g 2.50 .
10 Mn 4f 16 Mn 6g 6.32 .
10 Mn 4f 17 Mn 6g 6.32 .
10 Mn 4f 18 Mn 6g 2.50 .
10 Mn 4f 19 Mn 6h 6.63 .
10 Mn 4f 20 Mn 6h 2.51 .
10 Mn 4f 21 Mn 6h 2.51 .
10 Mn 4f 22 Mn 6h 6.63 .
10 Mn 4f 23 Mn 6h 6.63 .
10 Mn 4f 24 Mn 6h 2.51 .
11 Mn 4f 12 Mn 4f 8.69 .
11 Mn 4f 13 Mn 6g 2.50 .
11 Mn 4f 14 Mn 6g 6.32 .
11 Mn 4f 15 Mn 6g 6.32 .
11 Mn 4f 16 Mn 6g 2.50 .
11 Mn 4f 17 Mn 6g 2.50 .
11 Mn 4f 18 Mn 6g 6.32 .
11 Mn 4f 19 Mn 6h 6.63 .
11 Mn 4f 20 Mn 6h 2.51 .
11 Mn 4f 21 Mn 6h 2.51 .
11 Mn 4f 22 Mn 6h 6.63 .
11 Mn 4f 23 Mn 6h 6.63 .
11 Mn 4f 24 Mn 6h 2.51 .
12 Mn 4f 13 Mn 6g 6.32 .
12 Mn 4f 14 Mn 6g 2.50 .
12 Mn 4f 15 Mn 6g 2.50 .
12 Mn 4f 16 Mn 6g 6.32 .
12 Mn 4f 17 Mn 6g 6.32 .
12 Mn 4f 18 Mn 6g 2.50 .
12 Mn 4f 19 Mn 6h 2.51 .
12 Mn 4f 20 Mn 6h 6.63 .
12 Mn 4f 21 Mn 6h 6.63 .
12 Mn 4f 22 Mn 6h 2.51 .
12 Mn 4f 23 Mn 6h 2.51 .
12 Mn 4f 24 Mn 6h 6.63 .
13 Mn 6g 14 Mn 6g 8.57 .
13 Mn 6g 15 Mn 6g 8.57 .
13 Mn 6g 16 Mn 6g 2.47 .
13 Mn 6g 17 Mn 6g 2.47 .
13 Mn 6g 18 Mn 6g 8.21 .
13 Mn 6g 19 Mn 6h 4.99 .
13 Mn 6g 20 Mn 6h 4.35 .
13 Mn 6g 21 Mn 6h 4.35 .
13 Mn 6g 22 Mn 6h 4.35 .
13 Mn 6g 23 Mn 6h 4.35 .
13 Mn 6g 24 Mn 6h 4.99 .
14 Mn 6g 15 Mn 6g 2.47 .
14 Mn 6g 16 Mn 6g 8.57 .
14 Mn 6g 17 Mn 6g 8.21 .
14 Mn 6g 18 Mn 6g 2.47 .
14 Mn 6g 19 Mn 6h 4.35 .
14 Mn 6g 20 Mn 6h 4.99 .
14 Mn 6g 21 Mn 6h 4.35 .
14 Mn 6g 22 Mn 6h 4.35 .
14 Mn 6g 23 Mn 6h 4.99 .
14 Mn 6g 24 Mn 6h 4.35 .
15 Mn 6g 16 Mn 6g 8.21 .
15 Mn 6g 17 Mn 6g 8.57 .
15 Mn 6g 18 Mn 6g 2.47 .
15 Mn 6g 19 Mn 6h 4.35 .
15 Mn 6g 20 Mn 6h 4.35 .
15 Mn 6g 21 Mn 6h 4.99 .
15 Mn 6g 22 Mn 6h 4.99 .
15 Mn 6g 23 Mn 6h 4.35 .
15 Mn 6g 24 Mn 6h 4.35 .
16 Mn 6g 17 Mn 6g 2.47 .
16 Mn 6g 18 Mn 6g 8.57 .
16 Mn 6g 19 Mn 6h 4.35 .
16 Mn 6g 20 Mn 6h 4.35 .
16 Mn 6g 21 Mn 6h 4.99 .
16 Mn 6g 22 Mn 6h 4.99 .
16 Mn 6g 23 Mn 6h 4.35 .
16 Mn 6g 24 Mn 6h 4.35 .
17 Mn 6g 18 Mn 6g 8.57 .
17 Mn 6g 19 Mn 6h 4.35 .
17 Mn 6g 20 Mn 6h 4.99 .
17 Mn 6g 21 Mn 6h 4.35 .
17 Mn 6g 22 Mn 6h 4.35 .
17 Mn 6g 23 Mn 6h 4.99 .
17 Mn 6g 24 Mn 6h 4.35 .
18 Mn 6g 19 Mn 6h 4.99 .
18 Mn 6g 20 Mn 6h 4.35 .
18 Mn 6g 21 Mn 6h 4.35 .
18 Mn 6g 22 Mn 6h 4.35 .
18 Mn 6g 23 Mn 6h 4.35 .
18 Mn 6g 24 Mn 6h 4.99 .
19 Mn 6h 20 Mn 6h 8.33 .
19 Mn 6h 21 Mn 6h 8.33 .
19 Mn 6h 22 Mn 6h 2.43 .
19 Mn 6h 23 Mn 6h 2.43 .
19 Mn 6h 24 Mn 6h 8.67 .
20 Mn 6h 21 Mn 6h 2.43 .
20 Mn 6h 22 Mn 6h 8.33 .
20 Mn 6h 23 Mn 6h 8.67 .
20 Mn 6h 24 Mn 6h 2.43 .
21 Mn 6h 22 Mn 6h 8.67 .
21 Mn 6h 23 Mn 6h 8.33 .
21 Mn 6h 24 Mn 6h 2.43 .
22 Mn 6h 23 Mn 6h 2.43 .
22 Mn 6h 24 Mn 6h 8.33 .
23 Mn 6h 24 Mn 6h 8.33 .
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) = (14, 14, 4) 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-1015
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