Material:

ZrMnFe

ID:

MMD-2518

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)

8.1645

b (Å)

4.9466

c (Å)

8.6185

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

348.070

Density (g/cm3)

7.710

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-233.4 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

17.13 μB/cell

Averaged magnetic moment

0.71 μB/atom

Magnetic polarization, Js = μ0Ms

0.57 T (= 453.6 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.10 MJ/m3 (= 0.22 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.03 MJ/m3 (= -0.06 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.13 MJ/m3 (= -0.28 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.63

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 0.666774 0.186007 -0.31 . .
2 Zr 4c 0.500000 0.833557 0.312773 -0.24 . .
3 Zr 4c 0.500000 0.833557 0.687227 -0.24 . .
4 Zr 4c 0.000000 0.666774 0.813993 -0.31 . .
5 Zr 4c 0.500000 0.166774 0.186007 -0.31 . .
6 Zr 4c 0.000000 0.333557 0.312773 -0.24 . .
7 Zr 4c 0.000000 0.333557 0.687227 -0.24 . .
8 Zr 4c 0.500000 0.166774 0.813993 -0.31 . .
9 Mn 2a 0.500000 0.666042 0.000000 1.82 . .
10 Mn 2a 0.753962 0.584580 0.500000 0.72 . .
11 Mn 4e 0.246038 0.584580 0.500000 0.72 . .
12 Mn 4e 0.000000 0.830697 0.500000 0.91 . .
13 Mn 4e 0.000000 0.166042 0.000000 1.82 . .
14 Mn 4e 0.253962 0.084580 0.500000 0.72 . .
15 Mn 2b 0.746038 0.084580 0.500000 0.72 . .
16 Mn 2b 0.500000 0.330697 0.500000 0.91 . .
17 Fe 4c 0.000000 0.999843 0.254180 1.44 . .
18 Fe 4c 0.000000 0.999843 0.745820 1.44 . .
19 Fe 4c 0.750400 0.916636 0.000000 1.70 . .
20 Fe 4c 0.249600 0.916636 0.000000 1.70 . .
21 Fe 4d 0.500000 0.499843 0.254180 1.44 . .
22 Fe 4d 0.500000 0.499843 0.745820 1.44 . .
23 Fe 4d 0.250400 0.416636 0.000000 1.70 . .
24 Fe 4d 0.749600 0.416636 0.000000 1.70 . .
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 4.31 .
1 Zr 4c 3 Zr 4c 5.99 .
1 Zr 4c 4 Zr 4c 3.21 .
1 Zr 4c 5 Zr 4c 4.77 .
1 Zr 4c 6 Zr 4c 1.98 .
1 Zr 4c 7 Zr 4c 4.60 .
1 Zr 4c 8 Zr 4c 5.75 .
1 Zr 4c 9 Mn 2a 4.39 .
1 Zr 4c 10 Mn 2a 3.39 .
1 Zr 4c 11 Mn 4e 3.39 .
1 Zr 4c 12 Mn 4e 2.83 .
1 Zr 4c 13 Mn 4e 2.94 .
1 Zr 4c 14 Mn 4e 3.99 .
1 Zr 4c 15 Mn 2b 3.99 .
1 Zr 4c 16 Mn 2b 5.17 .
1 Zr 4c 17 Fe 4c 1.75 .
1 Zr 4c 18 Fe 4c 4.14 .
1 Zr 4c 19 Fe 4c 2.87 .
1 Zr 4c 20 Fe 4c 2.87 .
1 Zr 4c 21 Fe 4d 4.21 .
1 Zr 4c 22 Fe 4d 5.63 .
1 Zr 4c 23 Fe 4d 2.88 .
1 Zr 4c 24 Fe 4d 2.88 .
2 Zr 4c 3 Zr 4c 3.23 .
2 Zr 4c 4 Zr 4c 5.99 .
2 Zr 4c 5 Zr 4c 1.98 .
2 Zr 4c 6 Zr 4c 4.77 .
2 Zr 4c 7 Zr 4c 5.76 .
2 Zr 4c 8 Zr 4c 4.60 .
2 Zr 4c 9 Mn 2a 2.82 .
2 Zr 4c 10 Mn 2a 2.90 .
2 Zr 4c 11 Mn 4e 2.90 .
2 Zr 4c 12 Mn 4e 4.39 .
2 Zr 4c 13 Mn 4e 5.16 .
2 Zr 4c 14 Mn 4e 2.86 .
2 Zr 4c 15 Mn 2b 2.86 .
2 Zr 4c 16 Mn 2b 2.94 .
2 Zr 4c 17 Fe 4c 4.19 .
2 Zr 4c 18 Fe 4c 5.59 .
2 Zr 4c 19 Fe 4c 3.41 .
2 Zr 4c 20 Fe 4c 3.41 .
2 Zr 4c 21 Fe 4d 1.73 .
2 Zr 4c 22 Fe 4d 4.08 .
2 Zr 4c 23 Fe 4d 3.96 .
2 Zr 4c 24 Fe 4d 3.96 .
3 Zr 4c 4 Zr 4c 4.31 .
3 Zr 4c 5 Zr 4c 4.60 .
3 Zr 4c 6 Zr 4c 5.76 .
3 Zr 4c 7 Zr 4c 4.77 .
3 Zr 4c 8 Zr 4c 1.98 .
3 Zr 4c 9 Mn 2a 2.82 .
3 Zr 4c 10 Mn 2a 2.90 .
3 Zr 4c 11 Mn 4e 2.90 .
3 Zr 4c 12 Mn 4e 4.39 .
3 Zr 4c 13 Mn 4e 5.16 .
3 Zr 4c 14 Mn 4e 2.86 .
3 Zr 4c 15 Mn 2b 2.86 .
3 Zr 4c 16 Mn 2b 2.94 .
3 Zr 4c 17 Fe 4c 5.59 .
3 Zr 4c 18 Fe 4c 4.19 .
3 Zr 4c 19 Fe 4c 3.41 .
3 Zr 4c 20 Fe 4c 3.41 .
3 Zr 4c 21 Fe 4d 4.08 .
3 Zr 4c 22 Fe 4d 1.73 .
3 Zr 4c 23 Fe 4d 3.96 .
3 Zr 4c 24 Fe 4d 3.96 .
4 Zr 4c 5 Zr 4c 5.75 .
4 Zr 4c 6 Zr 4c 4.60 .
4 Zr 4c 7 Zr 4c 1.98 .
4 Zr 4c 8 Zr 4c 4.77 .
4 Zr 4c 9 Mn 2a 4.39 .
4 Zr 4c 10 Mn 2a 3.39 .
4 Zr 4c 11 Mn 4e 3.39 .
4 Zr 4c 12 Mn 4e 2.83 .
4 Zr 4c 13 Mn 4e 2.94 .
4 Zr 4c 14 Mn 4e 3.99 .
4 Zr 4c 15 Mn 2b 3.99 .
4 Zr 4c 16 Mn 2b 5.17 .
4 Zr 4c 17 Fe 4c 4.14 .
4 Zr 4c 18 Fe 4c 1.75 .
4 Zr 4c 19 Fe 4c 2.87 .
4 Zr 4c 20 Fe 4c 2.87 .
4 Zr 4c 21 Fe 4d 5.63 .
4 Zr 4c 22 Fe 4d 4.21 .
4 Zr 4c 23 Fe 4d 2.88 .
4 Zr 4c 24 Fe 4d 2.88 .
5 Zr 4c 6 Zr 4c 4.31 .
5 Zr 4c 7 Zr 4c 5.99 .
5 Zr 4c 8 Zr 4c 3.21 .
5 Zr 4c 9 Mn 2a 2.94 .
5 Zr 4c 10 Mn 2a 3.99 .
5 Zr 4c 11 Mn 4e 3.99 .
5 Zr 4c 12 Mn 4e 5.17 .
5 Zr 4c 13 Mn 4e 4.39 .
5 Zr 4c 14 Mn 4e 3.39 .
5 Zr 4c 15 Mn 2b 3.39 .
5 Zr 4c 16 Mn 2b 2.83 .
5 Zr 4c 17 Fe 4c 4.21 .
5 Zr 4c 18 Fe 4c 5.63 .
5 Zr 4c 19 Fe 4c 2.88 .
5 Zr 4c 20 Fe 4c 2.88 .
5 Zr 4c 21 Fe 4d 1.75 .
5 Zr 4c 22 Fe 4d 4.14 .
5 Zr 4c 23 Fe 4d 2.87 .
5 Zr 4c 24 Fe 4d 2.87 .
6 Zr 4c 7 Zr 4c 3.23 .
6 Zr 4c 8 Zr 4c 5.99 .
6 Zr 4c 9 Mn 2a 5.16 .
6 Zr 4c 10 Mn 2a 2.86 .
6 Zr 4c 11 Mn 4e 2.86 .
6 Zr 4c 12 Mn 4e 2.94 .
6 Zr 4c 13 Mn 4e 2.82 .
6 Zr 4c 14 Mn 4e 2.90 .
6 Zr 4c 15 Mn 2b 2.90 .
6 Zr 4c 16 Mn 2b 4.39 .
6 Zr 4c 17 Fe 4c 1.73 .
6 Zr 4c 18 Fe 4c 4.08 .
6 Zr 4c 19 Fe 4c 3.96 .
6 Zr 4c 20 Fe 4c 3.96 .
6 Zr 4c 21 Fe 4d 4.19 .
6 Zr 4c 22 Fe 4d 5.59 .
6 Zr 4c 23 Fe 4d 3.41 .
6 Zr 4c 24 Fe 4d 3.41 .
7 Zr 4c 8 Zr 4c 4.31 .
7 Zr 4c 9 Mn 2a 5.16 .
7 Zr 4c 10 Mn 2a 2.86 .
7 Zr 4c 11 Mn 4e 2.86 .
7 Zr 4c 12 Mn 4e 2.94 .
7 Zr 4c 13 Mn 4e 2.82 .
7 Zr 4c 14 Mn 4e 2.90 .
7 Zr 4c 15 Mn 2b 2.90 .
7 Zr 4c 16 Mn 2b 4.39 .
7 Zr 4c 17 Fe 4c 4.08 .
7 Zr 4c 18 Fe 4c 1.73 .
7 Zr 4c 19 Fe 4c 3.96 .
7 Zr 4c 20 Fe 4c 3.96 .
7 Zr 4c 21 Fe 4d 5.59 .
7 Zr 4c 22 Fe 4d 4.19 .
7 Zr 4c 23 Fe 4d 3.41 .
7 Zr 4c 24 Fe 4d 3.41 .
8 Zr 4c 9 Mn 2a 2.94 .
8 Zr 4c 10 Mn 2a 3.99 .
8 Zr 4c 11 Mn 4e 3.99 .
8 Zr 4c 12 Mn 4e 5.17 .
8 Zr 4c 13 Mn 4e 4.39 .
8 Zr 4c 14 Mn 4e 3.39 .
8 Zr 4c 15 Mn 2b 3.39 .
8 Zr 4c 16 Mn 2b 2.83 .
8 Zr 4c 17 Fe 4c 5.63 .
8 Zr 4c 18 Fe 4c 4.21 .
8 Zr 4c 19 Fe 4c 2.88 .
8 Zr 4c 20 Fe 4c 2.88 .
8 Zr 4c 21 Fe 4d 4.14 .
8 Zr 4c 22 Fe 4d 1.75 .
8 Zr 4c 23 Fe 4d 2.87 .
8 Zr 4c 24 Fe 4d 2.87 .
9 Mn 2a 10 Mn 2a 4.80 .
9 Mn 2a 11 Mn 4e 4.80 .
9 Mn 2a 12 Mn 4e 5.99 .
9 Mn 2a 13 Mn 4e 4.77 .
9 Mn 2a 14 Mn 4e 5.19 .
9 Mn 2a 15 Mn 2b 5.19 .
9 Mn 2a 16 Mn 2b 4.62 .
9 Mn 2a 17 Fe 4c 4.92 .
9 Mn 2a 18 Fe 4c 4.92 .
9 Mn 2a 19 Fe 4c 2.39 .
9 Mn 2a 20 Fe 4c 2.39 .
9 Mn 2a 21 Fe 4d 2.34 .
9 Mn 2a 22 Fe 4d 2.34 .
9 Mn 2a 23 Fe 4d 2.38 .
9 Mn 2a 24 Fe 4d 2.38 .
10 Mn 2a 11 Mn 4e 4.02 .
10 Mn 2a 12 Mn 4e 2.35 .
10 Mn 2a 13 Mn 4e 5.19 .
10 Mn 2a 14 Mn 4e 4.77 .
10 Mn 2a 15 Mn 2b 2.47 .
10 Mn 2a 16 Mn 2b 2.42 .
10 Mn 2a 17 Fe 4c 3.57 .
10 Mn 2a 18 Fe 4c 3.57 .
10 Mn 2a 19 Fe 4c 4.61 .
10 Mn 2a 20 Fe 4c 6.14 .
10 Mn 2a 21 Fe 4d 2.99 .
10 Mn 2a 22 Fe 4d 2.99 .
10 Mn 2a 23 Fe 4d 5.97 .
10 Mn 2a 24 Fe 4d 4.39 .
11 Mn 4e 12 Mn 4e 2.35 .
11 Mn 4e 13 Mn 4e 5.19 .
11 Mn 4e 14 Mn 4e 2.47 .
11 Mn 4e 15 Mn 2b 4.77 .
11 Mn 4e 16 Mn 2b 2.42 .
11 Mn 4e 17 Fe 4c 3.57 .
11 Mn 4e 18 Fe 4c 3.57 .
11 Mn 4e 19 Fe 4c 6.14 .
11 Mn 4e 20 Fe 4c 4.61 .
11 Mn 4e 21 Fe 4d 2.99 .
11 Mn 4e 22 Fe 4d 2.99 .
11 Mn 4e 23 Fe 4d 4.39 .
11 Mn 4e 24 Fe 4d 5.97 .
12 Mn 4e 13 Mn 4e 4.62 .
12 Mn 4e 14 Mn 4e 2.42 .
12 Mn 4e 15 Mn 2b 2.42 .
12 Mn 4e 16 Mn 2b 4.77 .
12 Mn 4e 17 Fe 4c 2.28 .
12 Mn 4e 18 Fe 4c 2.28 .
12 Mn 4e 19 Fe 4c 4.79 .
12 Mn 4e 20 Fe 4c 4.79 .
12 Mn 4e 21 Fe 4d 4.88 .
12 Mn 4e 22 Fe 4d 4.88 .
12 Mn 4e 23 Fe 4d 5.19 .
12 Mn 4e 24 Fe 4d 5.19 .
13 Mn 4e 14 Mn 4e 4.80 .
13 Mn 4e 15 Mn 2b 4.80 .
13 Mn 4e 16 Mn 2b 5.99 .
13 Mn 4e 17 Fe 4c 2.34 .
13 Mn 4e 18 Fe 4c 2.34 .
13 Mn 4e 19 Fe 4c 2.38 .
13 Mn 4e 20 Fe 4c 2.38 .
13 Mn 4e 21 Fe 4d 4.92 .
13 Mn 4e 22 Fe 4d 4.92 .
13 Mn 4e 23 Fe 4d 2.39 .
13 Mn 4e 24 Fe 4d 2.39 .
14 Mn 4e 15 Mn 2b 4.02 .
14 Mn 4e 16 Mn 2b 2.35 .
14 Mn 4e 17 Fe 4c 2.99 .
14 Mn 4e 18 Fe 4c 2.99 .
14 Mn 4e 19 Fe 4c 5.97 .
14 Mn 4e 20 Fe 4c 4.39 .
14 Mn 4e 21 Fe 4d 3.57 .
14 Mn 4e 22 Fe 4d 3.57 .
14 Mn 4e 23 Fe 4d 4.61 .
14 Mn 4e 24 Fe 4d 6.14 .
15 Mn 2b 16 Mn 2b 2.35 .
15 Mn 2b 17 Fe 4c 2.99 .
15 Mn 2b 18 Fe 4c 2.99 .
15 Mn 2b 19 Fe 4c 4.39 .
15 Mn 2b 20 Fe 4c 5.97 .
15 Mn 2b 21 Fe 4d 3.57 .
15 Mn 2b 22 Fe 4d 3.57 .
15 Mn 2b 23 Fe 4d 6.14 .
15 Mn 2b 24 Fe 4d 4.61 .
16 Mn 2b 17 Fe 4c 4.88 .
16 Mn 2b 18 Fe 4c 4.88 .
16 Mn 2b 19 Fe 4c 5.19 .
16 Mn 2b 20 Fe 4c 5.19 .
16 Mn 2b 21 Fe 4d 2.28 .
16 Mn 2b 22 Fe 4d 2.28 .
16 Mn 2b 23 Fe 4d 4.79 .
16 Mn 2b 24 Fe 4d 4.79 .
17 Fe 4c 18 Fe 4c 4.24 .
17 Fe 4c 19 Fe 4c 3.02 .
17 Fe 4c 20 Fe 4c 3.02 .
17 Fe 4c 21 Fe 4d 4.77 .
17 Fe 4c 22 Fe 4d 6.38 .
17 Fe 4c 23 Fe 4d 3.64 .
17 Fe 4c 24 Fe 4d 3.64 .
18 Fe 4c 19 Fe 4c 3.02 .
18 Fe 4c 20 Fe 4c 3.02 .
18 Fe 4c 21 Fe 4d 6.38 .
18 Fe 4c 22 Fe 4d 4.77 .
18 Fe 4c 23 Fe 4d 3.64 .
18 Fe 4c 24 Fe 4d 3.64 .
19 Fe 4c 20 Fe 4c 4.08 .
19 Fe 4c 21 Fe 4d 3.64 .
19 Fe 4c 22 Fe 4d 3.64 .
19 Fe 4c 23 Fe 4d 4.77 .
19 Fe 4c 24 Fe 4d 2.47 .
20 Fe 4c 21 Fe 4d 3.64 .
20 Fe 4c 22 Fe 4d 3.64 .
20 Fe 4c 23 Fe 4d 2.47 .
20 Fe 4c 24 Fe 4d 4.77 .
21 Fe 4d 22 Fe 4d 4.24 .
21 Fe 4d 23 Fe 4d 3.02 .
21 Fe 4d 24 Fe 4d 3.02 .
22 Fe 4d 23 Fe 4d 3.02 .
22 Fe 4d 24 Fe 4d 3.02 .
23 Fe 4d 24 Fe 4d 4.08 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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-1215286
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: