NovoMag Database

Material:

Fe₃Cu

ID:

MMD-1085

Explore database:

Compounds with the same formula: Fe₃Cu (3 entries found)

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

Space group:

Crystal system	cubic
Space group number	225
Hermann-Mauguin	Fm-3m
Hall	-F 4 2 3
Point group	m-3m

Structure data:

Normalized formula	Fe₃Cu
The number of formula units per unit cell	4
The total number of atoms per unit cell	16
The number of inequivalent sites per unit cell	3
Structure search	MP

Lattice parameters:

a (Å)	5.6160
b (Å)	5.6160
c (Å)	5.6160
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	177.129
Density (g/cm³)	8.665

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	179.4 meV/atom
Formation energy above hull	179.4 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Fe₃Cu	3 entries found
Compounds with the same elements: Fe-Cu	7 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	29.17 μ_B/cell
Averaged magnetic moment	1.82 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.92 T (= 1527.9 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^d-a	0.00 MJ/m³ (= 0.00 meV/cell)
Magnetic easy axis	a
Magnetic hardness parameter, κ	0.02

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	Fe	8c	0.750000	0.750000	0.250000	2.52	.	.
2	Fe	8c	0.250000	0.750000	0.250000	2.52	.	.
3	Fe	8c	0.000000	0.500000	0.000000	2.20	.	.
4	Fe	8c	0.750000	0.250000	0.750000	2.52	.	.
5	Fe	8c	0.250000	0.250000	0.750000	2.52	.	.
6	Fe	8c	0.000000	0.000000	0.500000	2.20	.	.
7	Fe	8c	0.250000	0.750000	0.750000	2.52	.	.
8	Fe	8c	0.750000	0.750000	0.750000	2.52	.	.
9	Fe	4b	0.500000	0.500000	0.500000	2.20	.	.
10	Fe	4b	0.250000	0.250000	0.250000	2.52	.	.
11	Fe	4b	0.750000	0.250000	0.250000	2.52	.	.
12	Fe	4b	0.500000	0.000000	0.000000	2.20	.	.
13	Cu	4a	0.000000	0.000000	0.000000	0.16	.	.
14	Cu	4a	0.000000	0.500000	0.500000	0.16	.	.
15	Cu	4a	0.500000	0.000000	0.500000	0.16	.	.
16	Cu	4a	0.500000	0.500000	0.000000	0.16	.	.

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	Fe	8c	2	Fe	8c	2.81	.
1	Fe	8c	3	Fe	8c	2.43	.
1	Fe	8c	4	Fe	8c	3.97	.
1	Fe	8c	5	Fe	8c	4.86	.
1	Fe	8c	6	Fe	8c	2.43	.
1	Fe	8c	7	Fe	8c	3.97	.
1	Fe	8c	8	Fe	8c	2.81	.
1	Fe	8c	9	Fe	4b	2.43	.
1	Fe	8c	10	Fe	4b	3.97	.
1	Fe	8c	11	Fe	4b	2.81	.
1	Fe	8c	12	Fe	4b	2.43	.
1	Fe	8c	13	Cu	4a	2.43	.
1	Fe	8c	14	Cu	4a	2.43	.
1	Fe	8c	15	Cu	4a	2.43	.
1	Fe	8c	16	Cu	4a	2.43	.
2	Fe	8c	3	Fe	8c	2.43	.
2	Fe	8c	4	Fe	8c	4.86	.
2	Fe	8c	5	Fe	8c	3.97	.
2	Fe	8c	6	Fe	8c	2.43	.
2	Fe	8c	7	Fe	8c	2.81	.
2	Fe	8c	8	Fe	8c	3.97	.
2	Fe	8c	9	Fe	4b	2.43	.
2	Fe	8c	10	Fe	4b	2.81	.
2	Fe	8c	11	Fe	4b	3.97	.
2	Fe	8c	12	Fe	4b	2.43	.
2	Fe	8c	13	Cu	4a	2.43	.
2	Fe	8c	14	Cu	4a	2.43	.
2	Fe	8c	15	Cu	4a	2.43	.
2	Fe	8c	16	Cu	4a	2.43	.
3	Fe	8c	4	Fe	8c	2.43	.
3	Fe	8c	5	Fe	8c	2.43	.
3	Fe	8c	6	Fe	8c	3.97	.
3	Fe	8c	7	Fe	8c	2.43	.
3	Fe	8c	8	Fe	8c	2.43	.
3	Fe	8c	9	Fe	4b	3.97	.
3	Fe	8c	10	Fe	4b	2.43	.
3	Fe	8c	11	Fe	4b	2.43	.
3	Fe	8c	12	Fe	4b	3.97	.
3	Fe	8c	13	Cu	4a	2.81	.
3	Fe	8c	14	Cu	4a	2.81	.
3	Fe	8c	15	Cu	4a	4.86	.
3	Fe	8c	16	Cu	4a	2.81	.
4	Fe	8c	5	Fe	8c	2.81	.
4	Fe	8c	6	Fe	8c	2.43	.
4	Fe	8c	7	Fe	8c	3.97	.
4	Fe	8c	8	Fe	8c	2.81	.
4	Fe	8c	9	Fe	4b	2.43	.
4	Fe	8c	10	Fe	4b	3.97	.
4	Fe	8c	11	Fe	4b	2.81	.
4	Fe	8c	12	Fe	4b	2.43	.
4	Fe	8c	13	Cu	4a	2.43	.
4	Fe	8c	14	Cu	4a	2.43	.
4	Fe	8c	15	Cu	4a	2.43	.
4	Fe	8c	16	Cu	4a	2.43	.
5	Fe	8c	6	Fe	8c	2.43	.
5	Fe	8c	7	Fe	8c	2.81	.
5	Fe	8c	8	Fe	8c	3.97	.
5	Fe	8c	9	Fe	4b	2.43	.
5	Fe	8c	10	Fe	4b	2.81	.
5	Fe	8c	11	Fe	4b	3.97	.
5	Fe	8c	12	Fe	4b	2.43	.
5	Fe	8c	13	Cu	4a	2.43	.
5	Fe	8c	14	Cu	4a	2.43	.
5	Fe	8c	15	Cu	4a	2.43	.
5	Fe	8c	16	Cu	4a	2.43	.
6	Fe	8c	7	Fe	8c	2.43	.
6	Fe	8c	8	Fe	8c	2.43	.
6	Fe	8c	9	Fe	4b	3.97	.
6	Fe	8c	10	Fe	4b	2.43	.
6	Fe	8c	11	Fe	4b	2.43	.
6	Fe	8c	12	Fe	4b	3.97	.
6	Fe	8c	13	Cu	4a	2.81	.
6	Fe	8c	14	Cu	4a	2.81	.
6	Fe	8c	15	Cu	4a	2.81	.
6	Fe	8c	16	Cu	4a	4.86	.
7	Fe	8c	8	Fe	8c	2.81	.
7	Fe	8c	9	Fe	4b	2.43	.
7	Fe	8c	10	Fe	4b	3.97	.
7	Fe	8c	11	Fe	4b	4.86	.
7	Fe	8c	12	Fe	4b	2.43	.
7	Fe	8c	13	Cu	4a	2.43	.
7	Fe	8c	14	Cu	4a	2.43	.
7	Fe	8c	15	Cu	4a	2.43	.
7	Fe	8c	16	Cu	4a	2.43	.
8	Fe	8c	9	Fe	4b	2.43	.
8	Fe	8c	10	Fe	4b	4.86	.
8	Fe	8c	11	Fe	4b	3.97	.
8	Fe	8c	12	Fe	4b	2.43	.
8	Fe	8c	13	Cu	4a	2.43	.
8	Fe	8c	14	Cu	4a	2.43	.
8	Fe	8c	15	Cu	4a	2.43	.
8	Fe	8c	16	Cu	4a	2.43	.
9	Fe	4b	10	Fe	4b	2.43	.
9	Fe	4b	11	Fe	4b	2.43	.
9	Fe	4b	12	Fe	4b	3.97	.
9	Fe	4b	13	Cu	4a	4.86	.
9	Fe	4b	14	Cu	4a	2.81	.
9	Fe	4b	15	Cu	4a	2.81	.
9	Fe	4b	16	Cu	4a	2.81	.
10	Fe	4b	11	Fe	4b	2.81	.
10	Fe	4b	12	Fe	4b	2.43	.
10	Fe	4b	13	Cu	4a	2.43	.
10	Fe	4b	14	Cu	4a	2.43	.
10	Fe	4b	15	Cu	4a	2.43	.
10	Fe	4b	16	Cu	4a	2.43	.
11	Fe	4b	12	Fe	4b	2.43	.
11	Fe	4b	13	Cu	4a	2.43	.
11	Fe	4b	14	Cu	4a	2.43	.
11	Fe	4b	15	Cu	4a	2.43	.
11	Fe	4b	16	Cu	4a	2.43	.
12	Fe	4b	13	Cu	4a	2.81	.
12	Fe	4b	14	Cu	4a	4.86	.
12	Fe	4b	15	Cu	4a	2.81	.
12	Fe	4b	16	Cu	4a	2.81	.
13	Cu	4a	14	Cu	4a	3.97	.
13	Cu	4a	15	Cu	4a	3.97	.
13	Cu	4a	16	Cu	4a	3.97	.
14	Cu	4a	15	Cu	4a	3.97	.
14	Cu	4a	16	Cu	4a	3.97	.
15	Cu	4a	16	Cu	4a	3.97	.

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) = (12, 12, 12) for magnetic anisotropy calculations
package: QE (v6.3)

Material:

Fe3Cu

ID:

MMD-1085

Explore database:

Compounds with the same formula: Fe3Cu (3 entries found)

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

Space group:

Crystal system

cubic

Space group number

225

Hermann-Mauguin

Fm-3m

Hall

-F 4 2 3

Point group

m-3m

Structure data:

Normalized formula

Fe3Cu

The number of formula units per unit cell

4

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

5.6160

b (Å)

5.6160

c (Å)

5.6160

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

177.129

Density (g/cm3)

8.665

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

179.4 meV/atom

Formation energy above hull

179.4 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Fe3Cu

3 entries found

Compounds with the same elements: Fe-Cu

7 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

29.17 μB/cell

Averaged magnetic moment

1.82 μB/atom

Magnetic polarization, Js = μ0Ms

1.92 T (= 1527.9 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Kd-a

0.00 MJ/m3 (= 0.00 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.02

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:

Fe₃Cu

Compounds with the same formula: Fe₃Cu (3 entries found)

Fe₃Cu

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Fe₃Cu

29.17 μ_B/cell

1.82 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.92 T (= 1527.9 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^d-a

0.00 MJ/m³ (= 0.00 meV/cell)