Material:

ZrMnFe

ID:

MMD-2520

Explore database:

Compounds with the same formula: ZrMnFe (2 entries found)
Compounds with the same elements: Zr-Mn-Fe (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

orthorhombic

Space group number

38

Hermann-Mauguin

Amm2

Hall

A 2 -2

Point group

mm2

Structure data:

Normalized formula

ZrMnFe

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

7

Structure search

MP

Lattice parameters:

a (Å)

8.0581

b (Å)

4.9463

c (Å)

8.6535

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

344.907

Density (g/cm3)

7.780

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-231.9 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: ZrMnFe

2 entries found

Compounds with the same elements: Zr-Mn-Fe

3 entries found

Binary compounds in Zr-Mn system

7 entries found

Binary compounds in Zr-Fe system

7 entries found

Binary compounds in Mn-Fe system

6 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

17.12 μB/cell

Averaged magnetic moment

0.71 μB/atom

Magnetic polarization, Js = μ0Ms

0.58 T (= 461.5 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.64 MJ/m3 (= -1.37 meV/cell)

Magnetic anisotropy constant, Kb-c

0.27 MJ/m3 (= 0.58 meV/cell)

Magnetic anisotropy constant, Kb-a

0.91 MJ/m3 (= 1.96 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

1.56

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Zr 4c 0.000000 0.666586 0.315293 -0.26 . .
2 Zr 4c 0.500000 0.833532 0.188338 -0.25 . .
3 Zr 4c 0.500000 0.833532 0.811662 -0.25 . .
4 Zr 4c 0.000000 0.666586 0.684707 -0.26 . .
5 Zr 4c 0.500000 0.166586 0.315293 -0.26 . .
6 Zr 4c 0.000000 0.333532 0.188338 -0.25 . .
7 Zr 4c 0.000000 0.333532 0.811662 -0.25 . .
8 Zr 4c 0.500000 0.166586 0.684707 -0.26 . .
9 Mn 4d 0.246384 0.583068 0.000000 0.89 . .
10 Mn 4d 0.753616 0.583068 0.000000 0.89 . .
11 Mn 4d 0.500000 0.500794 0.254362 1.19 . .
12 Mn 4d 0.500000 0.500794 0.745638 1.19 . .
13 Mn 4c 0.746384 0.083068 0.000000 0.89 . .
14 Mn 4c 0.253616 0.083068 0.000000 0.89 . .
15 Mn 4c 0.000000 0.000794 0.254362 1.19 . .
16 Mn 4c 0.000000 0.000794 0.745638 1.19 . .
17 Fe 2b 0.500000 0.669038 0.500000 1.50 . .
18 Fe 2b 0.255037 0.914811 0.500000 1.57 . .
19 Fe 4e 0.744963 0.914811 0.500000 1.57 . .
20 Fe 4e 0.000000 0.831632 0.000000 1.50 . .
21 Fe 4e 0.000000 0.169038 0.500000 1.50 . .
22 Fe 4e 0.755037 0.414811 0.500000 1.57 . .
23 Fe 2a 0.244963 0.414811 0.500000 1.57 . .
24 Fe 2a 0.500000 0.331632 0.000000 1.50 . .
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 4c 2 Zr 4c 4.26 .
1 Zr 4c 3 Zr 4c 5.95 .
1 Zr 4c 4 Zr 4c 3.20 .
1 Zr 4c 5 Zr 4c 4.73 .
1 Zr 4c 6 Zr 4c 1.98 .
1 Zr 4c 7 Zr 4c 4.60 .
1 Zr 4c 8 Zr 4c 5.71 .
1 Zr 4c 9 Mn 4d 3.40 .
1 Zr 4c 10 Mn 4d 3.40 .
1 Zr 4c 11 Mn 4d 4.15 .
1 Zr 4c 12 Mn 4d 5.55 .
1 Zr 4c 13 Mn 4c 3.98 .
1 Zr 4c 14 Mn 4c 3.98 .
1 Zr 4c 15 Mn 4c 1.74 .
1 Zr 4c 16 Mn 4c 4.07 .
1 Zr 4c 17 Fe 2b 4.33 .
1 Zr 4c 18 Fe 2b 2.88 .
1 Zr 4c 19 Fe 4e 2.88 .
1 Zr 4c 20 Fe 4e 2.85 .
1 Zr 4c 21 Fe 4e 2.93 .
1 Zr 4c 22 Fe 4e 2.83 .
1 Zr 4c 23 Fe 2a 2.83 .
1 Zr 4c 24 Fe 2a 5.14 .
2 Zr 4c 3 Zr 4c 3.26 .
2 Zr 4c 4 Zr 4c 5.95 .
2 Zr 4c 5 Zr 4c 1.98 .
2 Zr 4c 6 Zr 4c 4.73 .
2 Zr 4c 7 Zr 4c 5.74 .
2 Zr 4c 8 Zr 4c 4.60 .
2 Zr 4c 9 Mn 4d 2.89 .
2 Zr 4c 10 Mn 4d 2.89 .
2 Zr 4c 11 Mn 4d 1.74 .
2 Zr 4c 12 Mn 4d 4.17 .
2 Zr 4c 13 Mn 4c 2.85 .
2 Zr 4c 14 Mn 4c 2.85 .
2 Zr 4c 15 Mn 4c 4.15 .
2 Zr 4c 16 Mn 4c 5.62 .
2 Zr 4c 17 Fe 2b 2.82 .
2 Zr 4c 18 Fe 2b 3.37 .
2 Zr 4c 19 Fe 4e 3.37 .
2 Zr 4c 20 Fe 4e 4.35 .
2 Zr 4c 21 Fe 4e 5.12 .
2 Zr 4c 22 Fe 4e 3.97 .
2 Zr 4c 23 Fe 2a 3.97 .
2 Zr 4c 24 Fe 2a 2.95 .
3 Zr 4c 4 Zr 4c 4.26 .
3 Zr 4c 5 Zr 4c 4.60 .
3 Zr 4c 6 Zr 4c 5.74 .
3 Zr 4c 7 Zr 4c 4.73 .
3 Zr 4c 8 Zr 4c 1.98 .
3 Zr 4c 9 Mn 4d 2.89 .
3 Zr 4c 10 Mn 4d 2.89 .
3 Zr 4c 11 Mn 4d 4.17 .
3 Zr 4c 12 Mn 4d 1.74 .
3 Zr 4c 13 Mn 4c 2.85 .
3 Zr 4c 14 Mn 4c 2.85 .
3 Zr 4c 15 Mn 4c 5.62 .
3 Zr 4c 16 Mn 4c 4.15 .
3 Zr 4c 17 Fe 2b 2.82 .
3 Zr 4c 18 Fe 2b 3.37 .
3 Zr 4c 19 Fe 4e 3.37 .
3 Zr 4c 20 Fe 4e 4.35 .
3 Zr 4c 21 Fe 4e 5.12 .
3 Zr 4c 22 Fe 4e 3.97 .
3 Zr 4c 23 Fe 2a 3.97 .
3 Zr 4c 24 Fe 2a 2.95 .
4 Zr 4c 5 Zr 4c 5.71 .
4 Zr 4c 6 Zr 4c 4.60 .
4 Zr 4c 7 Zr 4c 1.98 .
4 Zr 4c 8 Zr 4c 4.73 .
4 Zr 4c 9 Mn 4d 3.40 .
4 Zr 4c 10 Mn 4d 3.40 .
4 Zr 4c 11 Mn 4d 5.55 .
4 Zr 4c 12 Mn 4d 4.15 .
4 Zr 4c 13 Mn 4c 3.98 .
4 Zr 4c 14 Mn 4c 3.98 .
4 Zr 4c 15 Mn 4c 4.07 .
4 Zr 4c 16 Mn 4c 1.74 .
4 Zr 4c 17 Fe 2b 4.33 .
4 Zr 4c 18 Fe 2b 2.88 .
4 Zr 4c 19 Fe 4e 2.88 .
4 Zr 4c 20 Fe 4e 2.85 .
4 Zr 4c 21 Fe 4e 2.93 .
4 Zr 4c 22 Fe 4e 2.83 .
4 Zr 4c 23 Fe 2a 2.83 .
4 Zr 4c 24 Fe 2a 5.14 .
5 Zr 4c 6 Zr 4c 4.26 .
5 Zr 4c 7 Zr 4c 5.95 .
5 Zr 4c 8 Zr 4c 3.20 .
5 Zr 4c 9 Mn 4d 3.98 .
5 Zr 4c 10 Mn 4d 3.98 .
5 Zr 4c 11 Mn 4d 1.74 .
5 Zr 4c 12 Mn 4d 4.07 .
5 Zr 4c 13 Mn 4c 3.40 .
5 Zr 4c 14 Mn 4c 3.40 .
5 Zr 4c 15 Mn 4c 4.15 .
5 Zr 4c 16 Mn 4c 5.55 .
5 Zr 4c 17 Fe 2b 2.93 .
5 Zr 4c 18 Fe 2b 2.83 .
5 Zr 4c 19 Fe 4e 2.83 .
5 Zr 4c 20 Fe 4e 5.14 .
5 Zr 4c 21 Fe 4e 4.33 .
5 Zr 4c 22 Fe 4e 2.88 .
5 Zr 4c 23 Fe 2a 2.88 .
5 Zr 4c 24 Fe 2a 2.85 .
6 Zr 4c 7 Zr 4c 3.26 .
6 Zr 4c 8 Zr 4c 5.95 .
6 Zr 4c 9 Mn 4d 2.85 .
6 Zr 4c 10 Mn 4d 2.85 .
6 Zr 4c 11 Mn 4d 4.15 .
6 Zr 4c 12 Mn 4d 5.62 .
6 Zr 4c 13 Mn 4c 2.89 .
6 Zr 4c 14 Mn 4c 2.89 .
6 Zr 4c 15 Mn 4c 1.74 .
6 Zr 4c 16 Mn 4c 4.17 .
6 Zr 4c 17 Fe 2b 5.12 .
6 Zr 4c 18 Fe 2b 3.97 .
6 Zr 4c 19 Fe 4e 3.97 .
6 Zr 4c 20 Fe 4e 2.95 .
6 Zr 4c 21 Fe 4e 2.82 .
6 Zr 4c 22 Fe 4e 3.37 .
6 Zr 4c 23 Fe 2a 3.37 .
6 Zr 4c 24 Fe 2a 4.35 .
7 Zr 4c 8 Zr 4c 4.26 .
7 Zr 4c 9 Mn 4d 2.85 .
7 Zr 4c 10 Mn 4d 2.85 .
7 Zr 4c 11 Mn 4d 5.62 .
7 Zr 4c 12 Mn 4d 4.15 .
7 Zr 4c 13 Mn 4c 2.89 .
7 Zr 4c 14 Mn 4c 2.89 .
7 Zr 4c 15 Mn 4c 4.17 .
7 Zr 4c 16 Mn 4c 1.74 .
7 Zr 4c 17 Fe 2b 5.12 .
7 Zr 4c 18 Fe 2b 3.97 .
7 Zr 4c 19 Fe 4e 3.97 .
7 Zr 4c 20 Fe 4e 2.95 .
7 Zr 4c 21 Fe 4e 2.82 .
7 Zr 4c 22 Fe 4e 3.37 .
7 Zr 4c 23 Fe 2a 3.37 .
7 Zr 4c 24 Fe 2a 4.35 .
8 Zr 4c 9 Mn 4d 3.98 .
8 Zr 4c 10 Mn 4d 3.98 .
8 Zr 4c 11 Mn 4d 4.07 .
8 Zr 4c 12 Mn 4d 1.74 .
8 Zr 4c 13 Mn 4c 3.40 .
8 Zr 4c 14 Mn 4c 3.40 .
8 Zr 4c 15 Mn 4c 5.55 .
8 Zr 4c 16 Mn 4c 4.15 .
8 Zr 4c 17 Fe 2b 2.93 .
8 Zr 4c 18 Fe 2b 2.83 .
8 Zr 4c 19 Fe 4e 2.83 .
8 Zr 4c 20 Fe 4e 5.14 .
8 Zr 4c 21 Fe 4e 4.33 .
8 Zr 4c 22 Fe 4e 2.88 .
8 Zr 4c 23 Fe 2a 2.88 .
8 Zr 4c 24 Fe 2a 2.85 .
9 Mn 4d 10 Mn 4d 3.97 .
9 Mn 4d 11 Mn 4d 3.03 .
9 Mn 4d 12 Mn 4d 3.03 .
9 Mn 4d 13 Mn 4c 4.73 .
9 Mn 4d 14 Mn 4c 2.47 .
9 Mn 4d 15 Mn 4c 3.61 .
9 Mn 4d 16 Mn 4c 3.61 .
9 Mn 4d 17 Fe 2b 4.80 .
9 Mn 4d 18 Fe 2b 4.63 .
9 Mn 4d 19 Fe 4e 6.13 .
9 Mn 4d 20 Fe 4e 2.34 .
9 Mn 4d 21 Fe 4e 5.18 .
9 Mn 4d 22 Fe 4e 5.92 .
9 Mn 4d 23 Fe 2a 4.41 .
9 Mn 4d 24 Fe 2a 2.39 .
10 Mn 4d 11 Mn 4d 3.03 .
10 Mn 4d 12 Mn 4d 3.03 .
10 Mn 4d 13 Mn 4c 2.47 .
10 Mn 4d 14 Mn 4c 4.73 .
10 Mn 4d 15 Mn 4c 3.61 .
10 Mn 4d 16 Mn 4c 3.61 .
10 Mn 4d 17 Fe 2b 4.80 .
10 Mn 4d 18 Fe 2b 6.13 .
10 Mn 4d 19 Fe 4e 4.63 .
10 Mn 4d 20 Fe 4e 2.34 .
10 Mn 4d 21 Fe 4e 5.18 .
10 Mn 4d 22 Fe 4e 4.41 .
10 Mn 4d 23 Fe 2a 5.92 .
10 Mn 4d 24 Fe 2a 2.39 .
11 Mn 4d 12 Mn 4d 4.25 .
11 Mn 4d 13 Mn 4c 3.61 .
11 Mn 4d 14 Mn 4c 3.61 .
11 Mn 4d 15 Mn 4c 4.73 .
11 Mn 4d 16 Mn 4c 6.36 .
11 Mn 4d 17 Fe 2b 2.28 .
11 Mn 4d 18 Fe 2b 3.55 .
11 Mn 4d 19 Fe 4e 3.55 .
11 Mn 4d 20 Fe 4e 4.87 .
11 Mn 4d 21 Fe 4e 4.84 .
11 Mn 4d 22 Fe 4e 2.99 .
11 Mn 4d 23 Fe 2a 2.99 .
11 Mn 4d 24 Fe 2a 2.35 .
12 Mn 4d 13 Mn 4c 3.61 .
12 Mn 4d 14 Mn 4c 3.61 .
12 Mn 4d 15 Mn 4c 6.36 .
12 Mn 4d 16 Mn 4c 4.73 .
12 Mn 4d 17 Fe 2b 2.28 .
12 Mn 4d 18 Fe 2b 3.55 .
12 Mn 4d 19 Fe 4e 3.55 .
12 Mn 4d 20 Fe 4e 4.87 .
12 Mn 4d 21 Fe 4e 4.84 .
12 Mn 4d 22 Fe 4e 2.99 .
12 Mn 4d 23 Fe 2a 2.99 .
12 Mn 4d 24 Fe 2a 2.35 .
13 Mn 4c 14 Mn 4c 3.97 .
13 Mn 4c 15 Mn 4c 3.03 .
13 Mn 4c 16 Mn 4c 3.03 .
13 Mn 4c 17 Fe 2b 5.18 .
13 Mn 4c 18 Fe 2b 5.92 .
13 Mn 4c 19 Fe 4e 4.41 .
13 Mn 4c 20 Fe 4e 2.39 .
13 Mn 4c 21 Fe 4e 4.80 .
13 Mn 4c 22 Fe 4e 4.63 .
13 Mn 4c 23 Fe 2a 6.13 .
13 Mn 4c 24 Fe 2a 2.34 .
14 Mn 4c 15 Mn 4c 3.03 .
14 Mn 4c 16 Mn 4c 3.03 .
14 Mn 4c 17 Fe 2b 5.18 .
14 Mn 4c 18 Fe 2b 4.41 .
14 Mn 4c 19 Fe 4e 5.92 .
14 Mn 4c 20 Fe 4e 2.39 .
14 Mn 4c 21 Fe 4e 4.80 .
14 Mn 4c 22 Fe 4e 6.13 .
14 Mn 4c 23 Fe 2a 4.63 .
14 Mn 4c 24 Fe 2a 2.34 .
15 Mn 4c 16 Mn 4c 4.25 .
15 Mn 4c 17 Fe 2b 4.84 .
15 Mn 4c 18 Fe 2b 2.99 .
15 Mn 4c 19 Fe 4e 2.99 .
15 Mn 4c 20 Fe 4e 2.35 .
15 Mn 4c 21 Fe 4e 2.28 .
15 Mn 4c 22 Fe 4e 3.55 .
15 Mn 4c 23 Fe 2a 3.55 .
15 Mn 4c 24 Fe 2a 4.87 .
16 Mn 4c 17 Fe 2b 4.84 .
16 Mn 4c 18 Fe 2b 2.99 .
16 Mn 4c 19 Fe 4e 2.99 .
16 Mn 4c 20 Fe 4e 2.35 .
16 Mn 4c 21 Fe 4e 2.28 .
16 Mn 4c 22 Fe 4e 3.55 .
16 Mn 4c 23 Fe 2a 3.55 .
16 Mn 4c 24 Fe 2a 4.87 .
17 Fe 2b 18 Fe 2b 2.32 .
17 Fe 2b 19 Fe 4e 2.32 .
17 Fe 2b 20 Fe 4e 5.97 .
17 Fe 2b 21 Fe 4e 4.73 .
17 Fe 2b 22 Fe 4e 2.41 .
17 Fe 2b 23 Fe 2a 2.41 .
17 Fe 2b 24 Fe 2a 4.64 .
18 Fe 2b 19 Fe 4e 3.95 .
18 Fe 2b 20 Fe 4e 4.81 .
18 Fe 2b 21 Fe 4e 2.41 .
18 Fe 2b 22 Fe 4e 4.73 .
18 Fe 2b 23 Fe 2a 2.47 .
18 Fe 2b 24 Fe 2a 5.18 .
19 Fe 4e 20 Fe 4e 4.81 .
19 Fe 4e 21 Fe 4e 2.41 .
19 Fe 4e 22 Fe 4e 2.47 .
19 Fe 4e 23 Fe 2a 4.73 .
19 Fe 4e 24 Fe 2a 5.18 .
20 Fe 4e 21 Fe 4e 4.64 .
20 Fe 4e 22 Fe 4e 5.18 .
20 Fe 4e 23 Fe 2a 5.18 .
20 Fe 4e 24 Fe 2a 4.73 .
21 Fe 4e 22 Fe 4e 2.32 .
21 Fe 4e 23 Fe 2a 2.32 .
21 Fe 4e 24 Fe 2a 5.97 .
22 Fe 4e 23 Fe 2a 3.95 .
22 Fe 4e 24 Fe 2a 4.81 .
23 Fe 2a 24 Fe 2a 4.81 .
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) = (12, 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-1215321
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