NovoMag Database

Material:

Co₃Cu

ID:

MMD-1324

Explore database:

Compounds with the same formula: Co₃Cu (1 entry found)

Compounds with the same elements: Co-Cu (1 entry found)

Space group:

Crystal system	tetragonal
Space group number	139
Hermann-Mauguin	I4/mmm
Hall	-I 4 2
Point group	4/mmm

Structure data:

Normalized formula	Co₃Cu
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)	3.5422
b (Å)	3.5422
c (Å)	7.0965
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	89.040
Density (g/cm³)	8.965

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	119.4 meV/atom
Formation energy above hull	119.4 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Co₃Cu	1 entry found
Compounds with the same elements: Co-Cu	1 entry found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	10.27 μ_B/cell
Averaged magnetic moment	1.28 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.34 T (= 1066.3 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	0.43 MJ/m³ (= 0.24 meV/cell)
Magnetic easy axis	c
Magnetic hardness parameter, κ	0.55

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	Co	4d	0.000000	0.500000	0.250000	1.71	.	.
2	Co	4d	0.500000	0.000000	0.250000	1.71	.	.
3	Co	4d	0.500000	0.500000	0.000000	1.79	.	.
4	Co	4d	0.500000	0.000000	0.750000	1.71	.	.
5	Co	2b	0.000000	0.500000	0.750000	1.71	.	.
6	Co	2b	0.000000	0.000000	0.500000	1.79	.	.
7	Cu	2a	0.000000	0.000000	0.000000	0.12	.	.
8	Cu	2a	0.500000	0.500000	0.500000	0.12	.	.

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	Co	4d	2	Co	4d	2.50	.
1	Co	4d	3	Co	4d	2.51	.
1	Co	4d	4	Co	4d	4.34	.
1	Co	4d	5	Co	2b	3.55	.
1	Co	4d	6	Co	2b	2.51	.
1	Co	4d	7	Cu	2a	2.51	.
1	Co	4d	8	Cu	2a	2.51	.
2	Co	4d	3	Co	4d	2.51	.
2	Co	4d	4	Co	4d	3.55	.
2	Co	4d	5	Co	2b	4.34	.
2	Co	4d	6	Co	2b	2.51	.
2	Co	4d	7	Cu	2a	2.51	.
2	Co	4d	8	Cu	2a	2.51	.
3	Co	4d	4	Co	4d	2.51	.
3	Co	4d	5	Co	2b	2.51	.
3	Co	4d	6	Co	2b	4.34	.
3	Co	4d	7	Cu	2a	2.50	.
3	Co	4d	8	Cu	2a	3.55	.
4	Co	4d	5	Co	2b	2.50	.
4	Co	4d	6	Co	2b	2.51	.
4	Co	4d	7	Cu	2a	2.51	.
4	Co	4d	8	Cu	2a	2.51	.
5	Co	2b	6	Co	2b	2.51	.
5	Co	2b	7	Cu	2a	2.51	.
5	Co	2b	8	Cu	2a	2.51	.
6	Co	2b	7	Cu	2a	3.55	.
6	Co	2b	8	Cu	2a	2.50	.
7	Cu	2a	8	Cu	2a	4.34	.

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) = (18, 18, 8) for magnetic anisotropy calculations
package: QE (v6.3)

Material:

Co3Cu

ID:

MMD-1324

Explore database:

Compounds with the same formula: Co3Cu (1 entry found)

Compounds with the same elements: Co-Cu (1 entry found)

Space group:

Crystal system

tetragonal

Space group number

139

Hermann-Mauguin

I4/mmm

Hall

-I 4 2

Point group

4/mmm

Structure data:

Normalized formula

Co3Cu

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)

3.5422

b (Å)

3.5422

c (Å)

7.0965

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

89.040

Density (g/cm3)

8.965

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

119.4 meV/atom

Formation energy above hull

119.4 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Co3Cu

1 entry found

Compounds with the same elements: Co-Cu

1 entry found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

10.27 μB/cell

Averaged magnetic moment

1.28 μB/atom

Magnetic polarization, Js = μ0Ms

1.34 T (= 1066.3 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

0.43 MJ/m3 (= 0.24 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.55

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:

Co₃Cu

Compounds with the same formula: Co₃Cu (1 entry found)

Co₃Cu

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Co₃Cu

10.27 μ_B/cell

1.28 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.34 T (= 1066.3 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

0.43 MJ/m³ (= 0.24 meV/cell)