NovoMag Database

Material:

FeCu₃

ID:

MMD-1088

Explore database:

Compounds with the same formula: FeCu₃ (2 entries found)

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

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	FeCu₃
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	2
Structure search	MP

Lattice parameters:

a (Å)	5.1689
b (Å)	5.1689
c (Å)	4.1599
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	120.000
Volume (Å³)	96.251
Density (g/cm³)	8.505

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	172.0 meV/atom
Formation energy above hull	172.0 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: FeCu₃	2 entries found
Compounds with the same elements: Fe-Cu	7 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	5.57 μ_B/cell
Averaged magnetic moment	0.70 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.67 T (= 533.2 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	0.68 MJ/m³ (= 0.41 meV/cell)
Magnetic easy axis	c
Magnetic hardness parameter, κ	1.37

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	2d	0.333333	0.666667	0.750000	2.73	.	.
2	Fe	2d	0.666667	0.333333	0.250000	2.73	.	.
3	Cu	6h	0.166776	0.333551	0.250000	0.04	.	.
4	Cu	6h	0.666449	0.833224	0.250000	0.04	.	.
5	Cu	6h	0.166776	0.833224	0.250000	0.04	.	.
6	Cu	6h	0.833224	0.666449	0.750000	0.04	.	.
7	Cu	6h	0.333551	0.166776	0.750000	0.04	.	.
8	Cu	6h	0.833224	0.166776	0.750000	0.04	.	.

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	2d	2	Fe	2d	3.64	.
1	Fe	2d	3	Cu	6h	2.56	.
1	Fe	2d	4	Cu	6h	2.56	.
1	Fe	2d	5	Cu	6h	2.56	.
1	Fe	2d	6	Cu	6h	2.58	.
1	Fe	2d	7	Cu	6h	2.58	.
1	Fe	2d	8	Cu	6h	2.58	.
2	Fe	2d	3	Cu	6h	2.58	.
2	Fe	2d	4	Cu	6h	2.58	.
2	Fe	2d	5	Cu	6h	2.58	.
2	Fe	2d	6	Cu	6h	2.56	.
2	Fe	2d	7	Cu	6h	2.56	.
2	Fe	2d	8	Cu	6h	2.56	.
3	Cu	6h	4	Cu	6h	2.58	.
3	Cu	6h	5	Cu	6h	2.58	.
3	Cu	6h	6	Cu	6h	3.64	.
3	Cu	6h	7	Cu	6h	2.56	.
3	Cu	6h	8	Cu	6h	2.56	.
4	Cu	6h	5	Cu	6h	2.58	.
4	Cu	6h	6	Cu	6h	2.56	.
4	Cu	6h	7	Cu	6h	3.64	.
4	Cu	6h	8	Cu	6h	2.56	.
5	Cu	6h	6	Cu	6h	2.56	.
5	Cu	6h	7	Cu	6h	2.56	.
5	Cu	6h	8	Cu	6h	3.64	.
6	Cu	6h	7	Cu	6h	2.58	.
6	Cu	6h	8	Cu	6h	2.58	.
7	Cu	6h	8	Cu	6h	2.58	.

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) = (14, 14, 16) for magnetic anisotropy calculations
package: QE (v6.3)

Material:

FeCu3

ID:

MMD-1088

Explore database:

Compounds with the same formula: FeCu3 (2 entries found)

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

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

FeCu3

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

2

Structure search

MP

Lattice parameters:

a (Å)

5.1689

b (Å)

5.1689

c (Å)

4.1599

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

96.251

Density (g/cm3)

8.505

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

172.0 meV/atom

Formation energy above hull

172.0 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: FeCu3

2 entries found

Compounds with the same elements: Fe-Cu

7 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

5.57 μB/cell

Averaged magnetic moment

0.70 μB/atom

Magnetic polarization, Js = μ0Ms

0.67 T (= 533.2 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

0.68 MJ/m3 (= 0.41 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

1.37

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:

FeCu₃

Compounds with the same formula: FeCu₃ (2 entries found)

FeCu₃

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: FeCu₃

5.57 μ_B/cell

0.70 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.67 T (= 533.2 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

0.68 MJ/m³ (= 0.41 meV/cell)