NovoMag Database

Material:

ZrFe₂

ID:

MMD-1164

Explore database:

Compounds with the same formula: ZrFe₂ (2 entries found)

Compounds with the same elements: Zr-Fe (7 entries found)

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	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	2
Structure search	MP

Lattice parameters:

a (Å)	7.0500
b (Å)	7.0500
c (Å)	7.0500
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	350.395
Density (g/cm³)	7.693

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-299.3 meV/atom
Formation energy above hull	0 meV, (stable)

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	24.71 μ_B/cell
Averaged magnetic moment	1.03 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.82 T (= 652.5 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^d-a	-0.00 MJ/m³ (= -0.01 meV/cell)
Magnetic easy axis	<111>
Magnetic hardness parameter, κ	0.07

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

index	species	w	x	y	z	m (μ_B)	E^soc₁₀₀ (meV)	E^soc₀₀₁ (meV)
1	Zr	8a	0.500000	0.500000	0.000000	-0.42	.	.
2	Zr	8a	0.250000	0.750000	0.750000	-0.42	.	.
3	Zr	8a	0.500000	0.000000	0.500000	-0.42	.	.
4	Zr	8a	0.250000	0.250000	0.250000	-0.42	.	.
5	Zr	8a	0.000000	0.500000	0.500000	-0.42	.	.
6	Zr	8a	0.750000	0.750000	0.250000	-0.42	.	.
7	Zr	8a	0.000000	0.000000	0.000000	-0.42	.	.
8	Zr	8a	0.750000	0.250000	0.750000	-0.42	.	.
9	Fe	16d	0.375000	0.875000	0.125000	1.92	.	.
10	Fe	16d	0.375000	0.125000	0.875000	1.92	.	.
11	Fe	16d	0.125000	0.625000	0.125000	1.92	.	.
12	Fe	16d	0.125000	0.875000	0.375000	1.92	.	.
13	Fe	16d	0.375000	0.375000	0.625000	1.92	.	.
14	Fe	16d	0.375000	0.625000	0.375000	1.92	.	.
15	Fe	16d	0.125000	0.125000	0.625000	1.92	.	.
16	Fe	16d	0.125000	0.375000	0.875000	1.92	.	.
17	Fe	16d	0.875000	0.875000	0.625000	1.92	.	.
18	Fe	16d	0.875000	0.125000	0.375000	1.92	.	.
19	Fe	16d	0.625000	0.625000	0.625000	1.92	.	.
20	Fe	16d	0.625000	0.875000	0.875000	1.92	.	.
21	Fe	16d	0.875000	0.375000	0.125000	1.92	.	.
22	Fe	16d	0.875000	0.625000	0.875000	1.92	.	.
23	Fe	16d	0.625000	0.125000	0.125000	1.92	.	.
24	Fe	16d	0.625000	0.375000	0.375000	1.92	.	.

w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
E^soc_{100 (001)}: Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual E^soc values are temporarily not available while we perform maintenance.)

Terms and conditions

Site-resolved magnetic moments:

Pair-wise magnetic data:

site i			site j			distance (Å)	J_ij (meV)
1	Zr	8a	2	Zr	8a	3.05	.
1	Zr	8a	3	Zr	8a	4.99	.
1	Zr	8a	4	Zr	8a	3.05	.
1	Zr	8a	5	Zr	8a	4.99	.
1	Zr	8a	6	Zr	8a	3.05	.
1	Zr	8a	7	Zr	8a	4.99	.
1	Zr	8a	8	Zr	8a	3.05	.
1	Zr	8a	9	Fe	16d	2.92	.
1	Zr	8a	10	Fe	16d	2.92	.
1	Zr	8a	11	Fe	16d	2.92	.
1	Zr	8a	12	Fe	16d	4.58	.
1	Zr	8a	13	Fe	16d	2.92	.
1	Zr	8a	14	Fe	16d	2.92	.
1	Zr	8a	15	Fe	16d	4.58	.
1	Zr	8a	16	Fe	16d	2.92	.
1	Zr	8a	17	Fe	16d	4.58	.
1	Zr	8a	18	Fe	16d	4.58	.
1	Zr	8a	19	Fe	16d	2.92	.
1	Zr	8a	20	Fe	16d	2.92	.
1	Zr	8a	21	Fe	16d	2.92	.
1	Zr	8a	22	Fe	16d	2.92	.
1	Zr	8a	23	Fe	16d	2.92	.
1	Zr	8a	24	Fe	16d	2.92	.
2	Zr	8a	3	Zr	8a	3.05	.
2	Zr	8a	4	Zr	8a	4.99	.
2	Zr	8a	5	Zr	8a	3.05	.
2	Zr	8a	6	Zr	8a	4.99	.
2	Zr	8a	7	Zr	8a	3.05	.
2	Zr	8a	8	Zr	8a	4.99	.
2	Zr	8a	9	Fe	16d	2.92	.
2	Zr	8a	10	Fe	16d	2.92	.
2	Zr	8a	11	Fe	16d	2.92	.
2	Zr	8a	12	Fe	16d	2.92	.
2	Zr	8a	13	Fe	16d	2.92	.
2	Zr	8a	14	Fe	16d	2.92	.
2	Zr	8a	15	Fe	16d	2.92	.
2	Zr	8a	16	Fe	16d	2.92	.
2	Zr	8a	17	Fe	16d	2.92	.
2	Zr	8a	18	Fe	16d	4.58	.
2	Zr	8a	19	Fe	16d	2.92	.
2	Zr	8a	20	Fe	16d	2.92	.
2	Zr	8a	21	Fe	16d	4.58	.
2	Zr	8a	22	Fe	16d	2.92	.
2	Zr	8a	23	Fe	16d	4.58	.
2	Zr	8a	24	Fe	16d	4.58	.
3	Zr	8a	4	Zr	8a	3.05	.
3	Zr	8a	5	Zr	8a	4.99	.
3	Zr	8a	6	Zr	8a	3.05	.
3	Zr	8a	7	Zr	8a	4.99	.
3	Zr	8a	8	Zr	8a	3.05	.
3	Zr	8a	9	Fe	16d	2.92	.
3	Zr	8a	10	Fe	16d	2.92	.
3	Zr	8a	11	Fe	16d	4.58	.
3	Zr	8a	12	Fe	16d	2.92	.
3	Zr	8a	13	Fe	16d	2.92	.
3	Zr	8a	14	Fe	16d	2.92	.
3	Zr	8a	15	Fe	16d	2.92	.
3	Zr	8a	16	Fe	16d	4.58	.
3	Zr	8a	17	Fe	16d	2.92	.
3	Zr	8a	18	Fe	16d	2.92	.
3	Zr	8a	19	Fe	16d	2.92	.
3	Zr	8a	20	Fe	16d	2.92	.
3	Zr	8a	21	Fe	16d	4.58	.
3	Zr	8a	22	Fe	16d	4.58	.
3	Zr	8a	23	Fe	16d	2.92	.
3	Zr	8a	24	Fe	16d	2.92	.
4	Zr	8a	5	Zr	8a	3.05	.
4	Zr	8a	6	Zr	8a	4.99	.
4	Zr	8a	7	Zr	8a	3.05	.
4	Zr	8a	8	Zr	8a	4.99	.
4	Zr	8a	9	Fe	16d	2.92	.
4	Zr	8a	10	Fe	16d	2.92	.
4	Zr	8a	11	Fe	16d	2.92	.
4	Zr	8a	12	Fe	16d	2.92	.
4	Zr	8a	13	Fe	16d	2.92	.
4	Zr	8a	14	Fe	16d	2.92	.
4	Zr	8a	15	Fe	16d	2.92	.
4	Zr	8a	16	Fe	16d	2.92	.
4	Zr	8a	17	Fe	16d	4.58	.
4	Zr	8a	18	Fe	16d	2.92	.
4	Zr	8a	19	Fe	16d	4.58	.
4	Zr	8a	20	Fe	16d	4.58	.
4	Zr	8a	21	Fe	16d	2.92	.
4	Zr	8a	22	Fe	16d	4.58	.
4	Zr	8a	23	Fe	16d	2.92	.
4	Zr	8a	24	Fe	16d	2.92	.
5	Zr	8a	6	Zr	8a	3.05	.
5	Zr	8a	7	Zr	8a	4.99	.
5	Zr	8a	8	Zr	8a	3.05	.
5	Zr	8a	9	Fe	16d	4.58	.
5	Zr	8a	10	Fe	16d	4.58	.
5	Zr	8a	11	Fe	16d	2.92	.
5	Zr	8a	12	Fe	16d	2.92	.
5	Zr	8a	13	Fe	16d	2.92	.
5	Zr	8a	14	Fe	16d	2.92	.
5	Zr	8a	15	Fe	16d	2.92	.
5	Zr	8a	16	Fe	16d	2.92	.
5	Zr	8a	17	Fe	16d	2.92	.
5	Zr	8a	18	Fe	16d	2.92	.
5	Zr	8a	19	Fe	16d	2.92	.
5	Zr	8a	20	Fe	16d	4.58	.
5	Zr	8a	21	Fe	16d	2.92	.
5	Zr	8a	22	Fe	16d	2.92	.
5	Zr	8a	23	Fe	16d	4.58	.
5	Zr	8a	24	Fe	16d	2.92	.
6	Zr	8a	7	Zr	8a	3.05	.
6	Zr	8a	8	Zr	8a	4.99	.
6	Zr	8a	9	Fe	16d	2.92	.
6	Zr	8a	10	Fe	16d	4.58	.
6	Zr	8a	11	Fe	16d	2.92	.
6	Zr	8a	12	Fe	16d	2.92	.
6	Zr	8a	13	Fe	16d	4.58	.
6	Zr	8a	14	Fe	16d	2.92	.
6	Zr	8a	15	Fe	16d	4.58	.
6	Zr	8a	16	Fe	16d	4.58	.
6	Zr	8a	17	Fe	16d	2.92	.
6	Zr	8a	18	Fe	16d	2.92	.
6	Zr	8a	19	Fe	16d	2.92	.
6	Zr	8a	20	Fe	16d	2.92	.
6	Zr	8a	21	Fe	16d	2.92	.
6	Zr	8a	22	Fe	16d	2.92	.
6	Zr	8a	23	Fe	16d	2.92	.
6	Zr	8a	24	Fe	16d	2.92	.
7	Zr	8a	8	Zr	8a	3.05	.
7	Zr	8a	9	Fe	16d	2.92	.
7	Zr	8a	10	Fe	16d	2.92	.
7	Zr	8a	11	Fe	16d	2.92	.
7	Zr	8a	12	Fe	16d	2.92	.
7	Zr	8a	13	Fe	16d	4.58	.
7	Zr	8a	14	Fe	16d	4.58	.
7	Zr	8a	15	Fe	16d	2.92	.
7	Zr	8a	16	Fe	16d	2.92	.
7	Zr	8a	17	Fe	16d	2.92	.
7	Zr	8a	18	Fe	16d	2.92	.
7	Zr	8a	19	Fe	16d	4.58	.
7	Zr	8a	20	Fe	16d	2.92	.
7	Zr	8a	21	Fe	16d	2.92	.
7	Zr	8a	22	Fe	16d	2.92	.
7	Zr	8a	23	Fe	16d	2.92	.
7	Zr	8a	24	Fe	16d	4.58	.
8	Zr	8a	9	Fe	16d	4.58	.
8	Zr	8a	10	Fe	16d	2.92	.
8	Zr	8a	11	Fe	16d	4.58	.
8	Zr	8a	12	Fe	16d	4.58	.
8	Zr	8a	13	Fe	16d	2.92	.
8	Zr	8a	14	Fe	16d	4.58	.
8	Zr	8a	15	Fe	16d	2.92	.
8	Zr	8a	16	Fe	16d	2.92	.
8	Zr	8a	17	Fe	16d	2.92	.
8	Zr	8a	18	Fe	16d	2.92	.
8	Zr	8a	19	Fe	16d	2.92	.
8	Zr	8a	20	Fe	16d	2.92	.
8	Zr	8a	21	Fe	16d	2.92	.
8	Zr	8a	22	Fe	16d	2.92	.
8	Zr	8a	23	Fe	16d	2.92	.
8	Zr	8a	24	Fe	16d	2.92	.
9	Fe	16d	10	Fe	16d	2.49	.
9	Fe	16d	11	Fe	16d	2.49	.
9	Fe	16d	12	Fe	16d	2.49	.
9	Fe	16d	13	Fe	16d	4.99	.
9	Fe	16d	14	Fe	16d	2.49	.
9	Fe	16d	15	Fe	16d	4.32	.
9	Fe	16d	16	Fe	16d	4.32	.
9	Fe	16d	17	Fe	16d	4.99	.
9	Fe	16d	18	Fe	16d	4.32	.
9	Fe	16d	19	Fe	16d	4.32	.
9	Fe	16d	20	Fe	16d	2.49	.
9	Fe	16d	21	Fe	16d	4.99	.
9	Fe	16d	22	Fe	16d	4.32	.
9	Fe	16d	23	Fe	16d	2.49	.
9	Fe	16d	24	Fe	16d	4.32	.
10	Fe	16d	11	Fe	16d	4.32	.
10	Fe	16d	12	Fe	16d	4.32	.
10	Fe	16d	13	Fe	16d	2.49	.
10	Fe	16d	14	Fe	16d	4.99	.
10	Fe	16d	15	Fe	16d	2.49	.
10	Fe	16d	16	Fe	16d	2.49	.
10	Fe	16d	17	Fe	16d	4.32	.
10	Fe	16d	18	Fe	16d	4.99	.
10	Fe	16d	19	Fe	16d	4.32	.
10	Fe	16d	20	Fe	16d	2.49	.
10	Fe	16d	21	Fe	16d	4.32	.
10	Fe	16d	22	Fe	16d	4.99	.
10	Fe	16d	23	Fe	16d	2.49	.
10	Fe	16d	24	Fe	16d	4.32	.
11	Fe	16d	12	Fe	16d	2.49	.
11	Fe	16d	13	Fe	16d	4.32	.
11	Fe	16d	14	Fe	16d	2.49	.
11	Fe	16d	15	Fe	16d	4.99	.
11	Fe	16d	16	Fe	16d	2.49	.
11	Fe	16d	17	Fe	16d	4.32	.
11	Fe	16d	18	Fe	16d	4.32	.
11	Fe	16d	19	Fe	16d	4.99	.
11	Fe	16d	20	Fe	16d	4.32	.
11	Fe	16d	21	Fe	16d	2.49	.
11	Fe	16d	22	Fe	16d	2.49	.
11	Fe	16d	23	Fe	16d	4.99	.
11	Fe	16d	24	Fe	16d	4.32	.
12	Fe	16d	13	Fe	16d	4.32	.
12	Fe	16d	14	Fe	16d	2.49	.
12	Fe	16d	15	Fe	16d	2.49	.
12	Fe	16d	16	Fe	16d	4.99	.
12	Fe	16d	17	Fe	16d	2.49	.
12	Fe	16d	18	Fe	16d	2.49	.
12	Fe	16d	19	Fe	16d	4.32	.
12	Fe	16d	20	Fe	16d	4.99	.
12	Fe	16d	21	Fe	16d	4.32	.
12	Fe	16d	22	Fe	16d	4.32	.
12	Fe	16d	23	Fe	16d	4.32	.
12	Fe	16d	24	Fe	16d	4.99	.
13	Fe	16d	14	Fe	16d	2.49	.
13	Fe	16d	15	Fe	16d	2.49	.
13	Fe	16d	16	Fe	16d	2.49	.
13	Fe	16d	17	Fe	16d	4.99	.
13	Fe	16d	18	Fe	16d	4.32	.
13	Fe	16d	19	Fe	16d	2.49	.
13	Fe	16d	20	Fe	16d	4.32	.
13	Fe	16d	21	Fe	16d	4.99	.
13	Fe	16d	22	Fe	16d	4.32	.
13	Fe	16d	23	Fe	16d	4.32	.
13	Fe	16d	24	Fe	16d	2.49	.
14	Fe	16d	15	Fe	16d	4.32	.
14	Fe	16d	16	Fe	16d	4.32	.
14	Fe	16d	17	Fe	16d	4.32	.
14	Fe	16d	18	Fe	16d	4.99	.
14	Fe	16d	19	Fe	16d	2.49	.
14	Fe	16d	20	Fe	16d	4.32	.
14	Fe	16d	21	Fe	16d	4.32	.
14	Fe	16d	22	Fe	16d	4.99	.
14	Fe	16d	23	Fe	16d	4.32	.
14	Fe	16d	24	Fe	16d	2.49	.
15	Fe	16d	16	Fe	16d	2.49	.
15	Fe	16d	17	Fe	16d	2.49	.
15	Fe	16d	18	Fe	16d	2.49	.
15	Fe	16d	19	Fe	16d	4.99	.
15	Fe	16d	20	Fe	16d	4.32	.
15	Fe	16d	21	Fe	16d	4.32	.
15	Fe	16d	22	Fe	16d	4.32	.
15	Fe	16d	23	Fe	16d	4.99	.
15	Fe	16d	24	Fe	16d	4.32	.
16	Fe	16d	17	Fe	16d	4.32	.
16	Fe	16d	18	Fe	16d	4.32	.
16	Fe	16d	19	Fe	16d	4.32	.
16	Fe	16d	20	Fe	16d	4.99	.
16	Fe	16d	21	Fe	16d	2.49	.
16	Fe	16d	22	Fe	16d	2.49	.
16	Fe	16d	23	Fe	16d	4.32	.
16	Fe	16d	24	Fe	16d	4.99	.
17	Fe	16d	18	Fe	16d	2.49	.
17	Fe	16d	19	Fe	16d	2.49	.
17	Fe	16d	20	Fe	16d	2.49	.
17	Fe	16d	21	Fe	16d	4.99	.
17	Fe	16d	22	Fe	16d	2.49	.
17	Fe	16d	23	Fe	16d	4.32	.
17	Fe	16d	24	Fe	16d	4.32	.
18	Fe	16d	19	Fe	16d	4.32	.
18	Fe	16d	20	Fe	16d	4.32	.
18	Fe	16d	21	Fe	16d	2.49	.
18	Fe	16d	22	Fe	16d	4.99	.
18	Fe	16d	23	Fe	16d	2.49	.
18	Fe	16d	24	Fe	16d	2.49	.
19	Fe	16d	20	Fe	16d	2.49	.
19	Fe	16d	21	Fe	16d	4.32	.
19	Fe	16d	22	Fe	16d	2.49	.
19	Fe	16d	23	Fe	16d	4.99	.
19	Fe	16d	24	Fe	16d	2.49	.
20	Fe	16d	21	Fe	16d	4.32	.
20	Fe	16d	22	Fe	16d	2.49	.
20	Fe	16d	23	Fe	16d	2.49	.
20	Fe	16d	24	Fe	16d	4.99	.
21	Fe	16d	22	Fe	16d	2.49	.
21	Fe	16d	23	Fe	16d	2.49	.
21	Fe	16d	24	Fe	16d	2.49	.
22	Fe	16d	23	Fe	16d	4.32	.
22	Fe	16d	24	Fe	16d	4.32	.
23	Fe	16d	24	Fe	16d	2.49	.

J_ij: magnetic exchange parameter between site i and j (Individual J_ij values are temporarily not available while we perform maintenance.)

Terms and conditions

Pair-resolved magnetic exchange parameters:

Individual exchange parameters:

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)

Material:

ZrFe2

ID:

MMD-1164

Explore database:

Compounds with the same formula: ZrFe2 (2 entries found)

Compounds with the same elements: Zr-Fe (7 entries found)

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

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

2

Structure search

MP

Lattice parameters:

a (Å)

7.0500

b (Å)

7.0500

c (Å)

7.0500

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

350.395

Density (g/cm3)

7.693

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-299.3 meV/atom

Formation energy above hull

0 meV, (stable)

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:

Magnetic ordering

Ferromagnetic

Total magnetic moment

24.71 μB/cell

Averaged magnetic moment

1.03 μB/atom

Magnetic polarization, Js = μ0Ms

0.82 T (= 652.5 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Kd-a

-0.00 MJ/m3 (= -0.01 meV/cell)

Magnetic easy axis

<111>

Magnetic hardness parameter, κ

0.07

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

Site-resolved magnetic moments:

Pair-wise magnetic data:

Pair-resolved magnetic exchange parameters:

Individual exchange parameters:

Methods:

ZrFe₂

Compounds with the same formula: ZrFe₂ (2 entries found)

ZrFe₂

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: ZrFe₂

24.71 μ_B/cell

1.03 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.82 T (= 652.5 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^d-a

-0.00 MJ/m³ (= -0.01 meV/cell)