NovoMag Database

Material:

Fe₃Cu

ID:

MMD-1143

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	orthorhombic
Space group number	65
Hermann-Mauguin	Cmmm
Hall	-C 2 2
Point group	mmm

Structure data:

Normalized formula	Fe₃Cu
The number of formula units per unit cell	2
The total number of atoms per unit cell	8
The number of inequivalent sites per unit cell	3
Structure search	MP

Lattice parameters:

a (Å)	2.8655
b (Å)	4.0130
c (Å)	8.1999
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	94.292
Density (g/cm³)	8.139

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	66.1 meV/atom
Formation energy above hull	66.1 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	14.86 μ_B/cell
Averaged magnetic moment	1.86 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.84 T (= 1464.2 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	1.10 MJ/m³ (= 0.65 meV/cell)
Magnetic anisotropy constant, K^b-c	1.38 MJ/m³ (= 0.81 meV/cell)
Magnetic anisotropy constant, K^b-a	0.28 MJ/m³ (= 0.17 meV/cell)
Magnetic easy axis	c
Magnetic hardness parameter, κ	0.64

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	4l	0.500000	0.000000	0.746706	2.52	.	.
2	Fe	4l	0.000000	0.000000	0.500000	2.44	.	.
3	Fe	4l	0.500000	0.000000	0.253294	2.52	.	.
4	Fe	4l	0.000000	0.500000	0.746706	2.52	.	.
5	Fe	2d	0.500000	0.500000	0.500000	2.44	.	.
6	Fe	2d	0.000000	0.500000	0.253294	2.52	.	.
7	Cu	2a	0.000000	0.000000	0.000000	0.10	.	.
8	Cu	2a	0.500000	0.500000	0.000000	0.10	.	.

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	4l	2	Fe	4l	2.48	.
1	Fe	4l	3	Fe	4l	4.05	.
1	Fe	4l	4	Fe	4l	2.47	.
1	Fe	4l	5	Fe	2d	2.85	.
1	Fe	4l	6	Fe	2d	4.74	.
1	Fe	4l	7	Cu	2a	2.52	.
1	Fe	4l	8	Cu	2a	2.89	.
2	Fe	4l	3	Fe	4l	2.48	.
2	Fe	4l	4	Fe	4l	2.85	.
2	Fe	4l	5	Fe	2d	2.47	.
2	Fe	4l	6	Fe	2d	2.85	.
2	Fe	4l	7	Cu	2a	4.10	.
2	Fe	4l	8	Cu	2a	4.78	.
3	Fe	4l	4	Fe	4l	4.74	.
3	Fe	4l	5	Fe	2d	2.85	.
3	Fe	4l	6	Fe	2d	2.47	.
3	Fe	4l	7	Cu	2a	2.52	.
3	Fe	4l	8	Cu	2a	2.89	.
4	Fe	4l	5	Fe	2d	2.48	.
4	Fe	4l	6	Fe	2d	4.05	.
4	Fe	4l	7	Cu	2a	2.89	.
4	Fe	4l	8	Cu	2a	2.52	.
5	Fe	2d	6	Fe	2d	2.48	.
5	Fe	2d	7	Cu	2a	4.78	.
5	Fe	2d	8	Cu	2a	4.10	.
6	Fe	2d	7	Cu	2a	2.89	.
6	Fe	2d	8	Cu	2a	2.52	.
7	Cu	2a	8	Cu	2a	2.47	.

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) = (22, 16, 8) for magnetic anisotropy calculations
package: QE (v6.3)

Material:

Fe3Cu

ID:

MMD-1143

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

orthorhombic

Space group number

65

Hermann-Mauguin

Cmmm

Hall

-C 2 2

Point group

mmm

Structure data:

Normalized formula

Fe3Cu

The number of formula units per unit cell

2

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

2.8655

b (Å)

4.0130

c (Å)

8.1999

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

94.292

Density (g/cm3)

8.139

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

66.1 meV/atom

Formation energy above hull

66.1 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

14.86 μB/cell

Averaged magnetic moment

1.86 μB/atom

Magnetic polarization, Js = μ0Ms

1.84 T (= 1464.2 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

1.10 MJ/m3 (= 0.65 meV/cell)

Magnetic anisotropy constant, Kb-c

1.38 MJ/m3 (= 0.81 meV/cell)

Magnetic anisotropy constant, Kb-a

0.28 MJ/m3 (= 0.17 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.64

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

Site-resolved magnetic moments:

Fe₃Cu

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

Fe₃Cu

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Fe₃Cu

14.86 μ_B/cell

1.86 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.84 T (= 1464.2 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

1.10 MJ/m³ (= 0.65 meV/cell)

Magnetic anisotropy constant, K^b-c

1.38 MJ/m³ (= 0.81 meV/cell)

Magnetic anisotropy constant, K^b-a

0.28 MJ/m³ (= 0.17 meV/cell)