Material:

ZrFe2

ID:

MMD-1092

Explore database:

Compounds with the same formula: ZrFe2 (2 entries found)
Compounds with the same elements: Zr-Fe (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

ZrFe2

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)

4.9971

b (Å)

4.9971

c (Å)

16.2587

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

351.608

Density (g/cm3)

7.666

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-291.1 meV/atom

Formation energy above hull

8.2 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: ZrFe2

2 entries found

Compounds with the same elements: Zr-Fe

7 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

24.66 μB/cell

Averaged magnetic moment

1.03 μB/atom

Magnetic polarization, Js = μ0Ms

0.82 T (= 652.5 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.29 MJ/m3 (= -0.64 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

0.75

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 0.405797 -0.42 . .
2 Zr 4e 0.000000 0.000000 0.594203 -0.42 . .
3 Zr 4e 0.000000 0.000000 0.905797 -0.42 . .
4 Zr 4e 0.000000 0.000000 0.094203 -0.42 . .
5 Zr 4f 0.333333 0.666667 0.656189 -0.41 . .
6 Zr 4f 0.666667 0.333333 0.343811 -0.41 . .
7 Zr 4f 0.666667 0.333333 0.156189 -0.41 . .
8 Zr 4f 0.333333 0.666667 0.843811 -0.41 . .
9 Fe 4f 0.333333 0.666667 0.374878 1.93 . .
10 Fe 4f 0.666667 0.333333 0.625122 1.93 . .
11 Fe 4f 0.666667 0.333333 0.874878 1.93 . .
12 Fe 4f 0.333333 0.666667 0.125122 1.93 . .
13 Fe 6g 0.500000 0.500000 0.500000 1.92 . .
14 Fe 6g 0.500000 0.000000 0.500000 1.92 . .
15 Fe 6g 0.000000 0.500000 0.500000 1.92 . .
16 Fe 6g 0.500000 0.500000 0.000000 1.92 . .
17 Fe 6g 0.500000 0.000000 0.000000 1.92 . .
18 Fe 6g 0.000000 0.500000 0.000000 1.92 . .
19 Fe 6h 0.164491 0.835509 0.250000 1.91 . .
20 Fe 6h 0.164491 0.328982 0.250000 1.91 . .
21 Fe 6h 0.671018 0.835509 0.250000 1.91 . .
22 Fe 6h 0.835509 0.164491 0.750000 1.91 . .
23 Fe 6h 0.835509 0.671018 0.750000 1.91 . .
24 Fe 6h 0.328982 0.164491 0.750000 1.91 . .
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 3.06 .
1 Zr 4e 3 Zr 4e 8.13 .
1 Zr 4e 4 Zr 4e 5.07 .
1 Zr 4e 5 Zr 4f 4.99 .
1 Zr 4e 6 Zr 4f 3.06 .
1 Zr 4e 7 Zr 4f 4.98 .
1 Zr 4e 8 Zr 4f 7.68 .
1 Zr 4e 9 Fe 4f 2.93 .
1 Zr 4e 10 Fe 4f 4.59 .
1 Zr 4e 11 Fe 4f 8.15 .
1 Zr 4e 12 Fe 4f 5.40 .
1 Zr 4e 13 Fe 6g 2.93 .
1 Zr 4e 14 Fe 6g 2.93 .
1 Zr 4e 15 Fe 6g 2.93 .
1 Zr 4e 16 Fe 6g 7.05 .
1 Zr 4e 17 Fe 6g 7.05 .
1 Zr 4e 18 Fe 6g 7.05 .
1 Zr 4e 19 Fe 6h 2.91 .
1 Zr 4e 20 Fe 6h 2.91 .
1 Zr 4e 21 Fe 6h 2.91 .
1 Zr 4e 22 Fe 6h 5.77 .
1 Zr 4e 23 Fe 6h 5.77 .
1 Zr 4e 24 Fe 6h 5.77 .
2 Zr 4e 3 Zr 4e 5.07 .
2 Zr 4e 4 Zr 4e 8.13 .
2 Zr 4e 5 Zr 4f 3.06 .
2 Zr 4e 6 Zr 4f 4.99 .
2 Zr 4e 7 Zr 4f 7.68 .
2 Zr 4e 8 Zr 4f 4.98 .
2 Zr 4e 9 Fe 4f 4.59 .
2 Zr 4e 10 Fe 4f 2.93 .
2 Zr 4e 11 Fe 4f 5.40 .
2 Zr 4e 12 Fe 4f 8.15 .
2 Zr 4e 13 Fe 6g 2.93 .
2 Zr 4e 14 Fe 6g 2.93 .
2 Zr 4e 15 Fe 6g 2.93 .
2 Zr 4e 16 Fe 6g 7.05 .
2 Zr 4e 17 Fe 6g 7.05 .
2 Zr 4e 18 Fe 6g 7.05 .
2 Zr 4e 19 Fe 6h 5.77 .
2 Zr 4e 20 Fe 6h 5.77 .
2 Zr 4e 21 Fe 6h 5.77 .
2 Zr 4e 22 Fe 6h 2.91 .
2 Zr 4e 23 Fe 6h 2.91 .
2 Zr 4e 24 Fe 6h 2.91 .
3 Zr 4e 4 Zr 4e 3.06 .
3 Zr 4e 5 Zr 4f 4.98 .
3 Zr 4e 6 Zr 4f 7.68 .
3 Zr 4e 7 Zr 4f 4.99 .
3 Zr 4e 8 Zr 4f 3.06 .
3 Zr 4e 9 Fe 4f 8.15 .
3 Zr 4e 10 Fe 4f 5.40 .
3 Zr 4e 11 Fe 4f 2.93 .
3 Zr 4e 12 Fe 4f 4.59 .
3 Zr 4e 13 Fe 6g 7.05 .
3 Zr 4e 14 Fe 6g 7.05 .
3 Zr 4e 15 Fe 6g 7.05 .
3 Zr 4e 16 Fe 6g 2.93 .
3 Zr 4e 17 Fe 6g 2.93 .
3 Zr 4e 18 Fe 6g 2.93 .
3 Zr 4e 19 Fe 6h 5.77 .
3 Zr 4e 20 Fe 6h 5.77 .
3 Zr 4e 21 Fe 6h 5.77 .
3 Zr 4e 22 Fe 6h 2.91 .
3 Zr 4e 23 Fe 6h 2.91 .
3 Zr 4e 24 Fe 6h 2.91 .
4 Zr 4e 5 Zr 4f 7.68 .
4 Zr 4e 6 Zr 4f 4.98 .
4 Zr 4e 7 Zr 4f 3.06 .
4 Zr 4e 8 Zr 4f 4.99 .
4 Zr 4e 9 Fe 4f 5.40 .
4 Zr 4e 10 Fe 4f 8.15 .
4 Zr 4e 11 Fe 4f 4.59 .
4 Zr 4e 12 Fe 4f 2.93 .
4 Zr 4e 13 Fe 6g 7.05 .
4 Zr 4e 14 Fe 6g 7.05 .
4 Zr 4e 15 Fe 6g 7.05 .
4 Zr 4e 16 Fe 6g 2.93 .
4 Zr 4e 17 Fe 6g 2.93 .
4 Zr 4e 18 Fe 6g 2.93 .
4 Zr 4e 19 Fe 6h 2.91 .
4 Zr 4e 20 Fe 6h 2.91 .
4 Zr 4e 21 Fe 6h 2.91 .
4 Zr 4e 22 Fe 6h 5.77 .
4 Zr 4e 23 Fe 6h 5.77 .
4 Zr 4e 24 Fe 6h 5.77 .
5 Zr 4f 6 Zr 4f 5.84 .
5 Zr 4f 7 Zr 4f 8.63 .
5 Zr 4f 8 Zr 4f 3.05 .
5 Zr 4f 9 Fe 4f 4.57 .
5 Zr 4f 10 Fe 4f 2.93 .
5 Zr 4f 11 Fe 4f 4.58 .
5 Zr 4f 12 Fe 4f 7.62 .
5 Zr 4f 13 Fe 6g 2.92 .
5 Zr 4f 14 Fe 6g 2.92 .
5 Zr 4f 15 Fe 6g 2.92 .
5 Zr 4f 16 Fe 6g 5.77 .
5 Zr 4f 17 Fe 6g 5.77 .
5 Zr 4f 18 Fe 6g 5.77 .
5 Zr 4f 19 Fe 6h 6.76 .
5 Zr 4f 20 Fe 6h 6.76 .
5 Zr 4f 21 Fe 6h 6.76 .
5 Zr 4f 22 Fe 6h 2.93 .
5 Zr 4f 23 Fe 6h 2.93 .
5 Zr 4f 24 Fe 6h 2.93 .
6 Zr 4f 7 Zr 4f 3.05 .
6 Zr 4f 8 Zr 4f 8.63 .
6 Zr 4f 9 Fe 4f 2.93 .
6 Zr 4f 10 Fe 4f 4.57 .
6 Zr 4f 11 Fe 4f 7.62 .
6 Zr 4f 12 Fe 4f 4.58 .
6 Zr 4f 13 Fe 6g 2.92 .
6 Zr 4f 14 Fe 6g 2.92 .
6 Zr 4f 15 Fe 6g 2.92 .
6 Zr 4f 16 Fe 6g 5.77 .
6 Zr 4f 17 Fe 6g 5.77 .
6 Zr 4f 18 Fe 6g 5.77 .
6 Zr 4f 19 Fe 6h 2.93 .
6 Zr 4f 20 Fe 6h 2.93 .
6 Zr 4f 21 Fe 6h 2.93 .
6 Zr 4f 22 Fe 6h 6.76 .
6 Zr 4f 23 Fe 6h 6.76 .
6 Zr 4f 24 Fe 6h 6.76 .
7 Zr 4f 8 Zr 4f 5.84 .
7 Zr 4f 9 Fe 4f 4.58 .
7 Zr 4f 10 Fe 4f 7.62 .
7 Zr 4f 11 Fe 4f 4.57 .
7 Zr 4f 12 Fe 4f 2.93 .
7 Zr 4f 13 Fe 6g 5.77 .
7 Zr 4f 14 Fe 6g 5.77 .
7 Zr 4f 15 Fe 6g 5.77 .
7 Zr 4f 16 Fe 6g 2.92 .
7 Zr 4f 17 Fe 6g 2.92 .
7 Zr 4f 18 Fe 6g 2.92 .
7 Zr 4f 19 Fe 6h 2.93 .
7 Zr 4f 20 Fe 6h 2.93 .
7 Zr 4f 21 Fe 6h 2.93 .
7 Zr 4f 22 Fe 6h 6.76 .
7 Zr 4f 23 Fe 6h 6.76 .
7 Zr 4f 24 Fe 6h 6.76 .
8 Zr 4f 9 Fe 4f 7.62 .
8 Zr 4f 10 Fe 4f 4.58 .
8 Zr 4f 11 Fe 4f 2.93 .
8 Zr 4f 12 Fe 4f 4.57 .
8 Zr 4f 13 Fe 6g 5.77 .
8 Zr 4f 14 Fe 6g 5.77 .
8 Zr 4f 15 Fe 6g 5.77 .
8 Zr 4f 16 Fe 6g 2.92 .
8 Zr 4f 17 Fe 6g 2.92 .
8 Zr 4f 18 Fe 6g 2.92 .
8 Zr 4f 19 Fe 6h 6.76 .
8 Zr 4f 20 Fe 6h 6.76 .
8 Zr 4f 21 Fe 6h 6.76 .
8 Zr 4f 22 Fe 6h 2.93 .
8 Zr 4f 23 Fe 6h 2.93 .
8 Zr 4f 24 Fe 6h 2.93 .
9 Fe 4f 10 Fe 4f 4.99 .
9 Fe 4f 11 Fe 4f 8.63 .
9 Fe 4f 12 Fe 4f 4.06 .
9 Fe 4f 13 Fe 6g 2.49 .
9 Fe 4f 14 Fe 6g 2.49 .
9 Fe 4f 15 Fe 6g 2.49 .
9 Fe 4f 16 Fe 6g 6.26 .
9 Fe 4f 17 Fe 6g 6.26 .
9 Fe 4f 18 Fe 6g 6.26 .
9 Fe 4f 19 Fe 6h 2.50 .
9 Fe 4f 20 Fe 6h 2.50 .
9 Fe 4f 21 Fe 6h 2.50 .
9 Fe 4f 22 Fe 6h 6.59 .
9 Fe 4f 23 Fe 6h 6.59 .
9 Fe 4f 24 Fe 6h 6.59 .
10 Fe 4f 11 Fe 4f 4.06 .
10 Fe 4f 12 Fe 4f 8.63 .
10 Fe 4f 13 Fe 6g 2.49 .
10 Fe 4f 14 Fe 6g 2.49 .
10 Fe 4f 15 Fe 6g 2.49 .
10 Fe 4f 16 Fe 6g 6.26 .
10 Fe 4f 17 Fe 6g 6.26 .
10 Fe 4f 18 Fe 6g 6.26 .
10 Fe 4f 19 Fe 6h 6.59 .
10 Fe 4f 20 Fe 6h 6.59 .
10 Fe 4f 21 Fe 6h 6.59 .
10 Fe 4f 22 Fe 6h 2.50 .
10 Fe 4f 23 Fe 6h 2.50 .
10 Fe 4f 24 Fe 6h 2.50 .
11 Fe 4f 12 Fe 4f 4.99 .
11 Fe 4f 13 Fe 6g 6.26 .
11 Fe 4f 14 Fe 6g 6.26 .
11 Fe 4f 15 Fe 6g 6.26 .
11 Fe 4f 16 Fe 6g 2.49 .
11 Fe 4f 17 Fe 6g 2.49 .
11 Fe 4f 18 Fe 6g 2.49 .
11 Fe 4f 19 Fe 6h 6.59 .
11 Fe 4f 20 Fe 6h 6.59 .
11 Fe 4f 21 Fe 6h 6.59 .
11 Fe 4f 22 Fe 6h 2.50 .
11 Fe 4f 23 Fe 6h 2.50 .
11 Fe 4f 24 Fe 6h 2.50 .
12 Fe 4f 13 Fe 6g 6.26 .
12 Fe 4f 14 Fe 6g 6.26 .
12 Fe 4f 15 Fe 6g 6.26 .
12 Fe 4f 16 Fe 6g 2.49 .
12 Fe 4f 17 Fe 6g 2.49 .
12 Fe 4f 18 Fe 6g 2.49 .
12 Fe 4f 19 Fe 6h 2.50 .
12 Fe 4f 20 Fe 6h 2.50 .
12 Fe 4f 21 Fe 6h 2.50 .
12 Fe 4f 22 Fe 6h 6.59 .
12 Fe 4f 23 Fe 6h 6.59 .
12 Fe 4f 24 Fe 6h 6.59 .
13 Fe 6g 14 Fe 6g 2.50 .
13 Fe 6g 15 Fe 6g 2.50 .
13 Fe 6g 16 Fe 6g 8.13 .
13 Fe 6g 17 Fe 6g 8.50 .
13 Fe 6g 18 Fe 6g 8.50 .
13 Fe 6g 19 Fe 6h 4.98 .
13 Fe 6g 20 Fe 6h 4.32 .
13 Fe 6g 21 Fe 6h 4.32 .
13 Fe 6g 22 Fe 6h 4.98 .
13 Fe 6g 23 Fe 6h 4.32 .
13 Fe 6g 24 Fe 6h 4.32 .
14 Fe 6g 15 Fe 6g 2.50 .
14 Fe 6g 16 Fe 6g 8.50 .
14 Fe 6g 17 Fe 6g 8.13 .
14 Fe 6g 18 Fe 6g 8.50 .
14 Fe 6g 19 Fe 6h 4.32 .
14 Fe 6g 20 Fe 6h 4.98 .
14 Fe 6g 21 Fe 6h 4.32 .
14 Fe 6g 22 Fe 6h 4.32 .
14 Fe 6g 23 Fe 6h 4.98 .
14 Fe 6g 24 Fe 6h 4.32 .
15 Fe 6g 16 Fe 6g 8.50 .
15 Fe 6g 17 Fe 6g 8.50 .
15 Fe 6g 18 Fe 6g 8.13 .
15 Fe 6g 19 Fe 6h 4.32 .
15 Fe 6g 20 Fe 6h 4.32 .
15 Fe 6g 21 Fe 6h 4.98 .
15 Fe 6g 22 Fe 6h 4.32 .
15 Fe 6g 23 Fe 6h 4.32 .
15 Fe 6g 24 Fe 6h 4.98 .
16 Fe 6g 17 Fe 6g 2.50 .
16 Fe 6g 18 Fe 6g 2.50 .
16 Fe 6g 19 Fe 6h 4.98 .
16 Fe 6g 20 Fe 6h 4.32 .
16 Fe 6g 21 Fe 6h 4.32 .
16 Fe 6g 22 Fe 6h 4.98 .
16 Fe 6g 23 Fe 6h 4.32 .
16 Fe 6g 24 Fe 6h 4.32 .
17 Fe 6g 18 Fe 6g 2.50 .
17 Fe 6g 19 Fe 6h 4.32 .
17 Fe 6g 20 Fe 6h 4.98 .
17 Fe 6g 21 Fe 6h 4.32 .
17 Fe 6g 22 Fe 6h 4.32 .
17 Fe 6g 23 Fe 6h 4.98 .
17 Fe 6g 24 Fe 6h 4.32 .
18 Fe 6g 19 Fe 6h 4.32 .
18 Fe 6g 20 Fe 6h 4.32 .
18 Fe 6g 21 Fe 6h 4.98 .
18 Fe 6g 22 Fe 6h 4.32 .
18 Fe 6g 23 Fe 6h 4.32 .
18 Fe 6g 24 Fe 6h 4.98 .
19 Fe 6h 20 Fe 6h 2.47 .
19 Fe 6h 21 Fe 6h 2.47 .
19 Fe 6h 22 Fe 6h 8.61 .
19 Fe 6h 23 Fe 6h 8.25 .
19 Fe 6h 24 Fe 6h 8.25 .
20 Fe 6h 21 Fe 6h 2.47 .
20 Fe 6h 22 Fe 6h 8.25 .
20 Fe 6h 23 Fe 6h 8.61 .
20 Fe 6h 24 Fe 6h 8.25 .
21 Fe 6h 22 Fe 6h 8.25 .
21 Fe 6h 23 Fe 6h 8.25 .
21 Fe 6h 24 Fe 6h 8.61 .
22 Fe 6h 23 Fe 6h 2.47 .
22 Fe 6h 24 Fe 6h 2.47 .
23 Fe 6h 24 Fe 6h 2.47 .
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) = (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-1190681
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