NovoMag Database

Material:

NbFe₃

ID:

MMD-1285

Explore database:

Compounds with the same formula: NbFe₃ (3 entries found)

Compounds with the same elements: Nb-Fe (11 entries 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	NbFe₃
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)	3.5720
b (Å)	3.5720
c (Å)	8.2880
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	105.746
Density (g/cm³)	8.179

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	9.2 meV/atom
Formation energy above hull	125.1 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: NbFe₃	3 entries found
Compounds with the same elements: Nb-Fe	11 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	11.26 μ_B/cell
Averaged magnetic moment	1.41 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.24 T (= 986.8 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	0.30 MJ/m³ (= 0.20 meV/cell)
Magnetic easy axis	c
Magnetic hardness parameter, κ	0.49

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	Nb	2a	0.000000	0.000000	0.000000	-0.43	.	.
2	Nb	2a	0.500000	0.500000	0.500000	-0.43	.	.
3	Fe	2b	0.500000	0.500000	0.000000	1.78	.	.
4	Fe	2b	0.000000	0.500000	0.250000	2.28	.	.
5	Fe	4d	0.500000	0.000000	0.250000	2.28	.	.
6	Fe	4d	0.000000	0.000000	0.500000	1.78	.	.
7	Fe	4d	0.500000	0.000000	0.750000	2.28	.	.
8	Fe	4d	0.000000	0.500000	0.750000	2.28	.	.

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	Nb	2a	2	Nb	2a	4.85	.
1	Nb	2a	3	Fe	2b	2.53	.
1	Nb	2a	4	Fe	2b	2.74	.
1	Nb	2a	5	Fe	4d	2.74	.
1	Nb	2a	6	Fe	4d	4.14	.
1	Nb	2a	7	Fe	4d	2.74	.
1	Nb	2a	8	Fe	4d	2.74	.
2	Nb	2a	3	Fe	2b	4.14	.
2	Nb	2a	4	Fe	2b	2.74	.
2	Nb	2a	5	Fe	4d	2.74	.
2	Nb	2a	6	Fe	4d	2.53	.
2	Nb	2a	7	Fe	4d	2.74	.
2	Nb	2a	8	Fe	4d	2.74	.
3	Fe	2b	4	Fe	2b	2.74	.
3	Fe	2b	5	Fe	4d	2.74	.
3	Fe	2b	6	Fe	4d	4.85	.
3	Fe	2b	7	Fe	4d	2.74	.
3	Fe	2b	8	Fe	4d	2.74	.
4	Fe	2b	5	Fe	4d	2.53	.
4	Fe	2b	6	Fe	4d	2.74	.
4	Fe	2b	7	Fe	4d	4.85	.
4	Fe	2b	8	Fe	4d	4.14	.
5	Fe	4d	6	Fe	4d	2.74	.
5	Fe	4d	7	Fe	4d	4.14	.
5	Fe	4d	8	Fe	4d	4.85	.
6	Fe	4d	7	Fe	4d	2.74	.
6	Fe	4d	8	Fe	4d	2.74	.
7	Fe	4d	8	Fe	4d	2.53	.

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:

NbFe3

ID:

MMD-1285

Explore database:

Compounds with the same formula: NbFe3 (3 entries found)

Compounds with the same elements: Nb-Fe (11 entries 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

NbFe3

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)

3.5720

b (Å)

3.5720

c (Å)

8.2880

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

105.746

Density (g/cm3)

8.179

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

9.2 meV/atom

Formation energy above hull

125.1 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: NbFe3

3 entries found

Compounds with the same elements: Nb-Fe

11 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

11.26 μB/cell

Averaged magnetic moment

1.41 μB/atom

Magnetic polarization, Js = μ0Ms

1.24 T (= 986.8 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

0.30 MJ/m3 (= 0.20 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.49

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:

NbFe₃

Compounds with the same formula: NbFe₃ (3 entries found)

NbFe₃

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: NbFe₃

11.26 μ_B/cell

1.41 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.24 T (= 986.8 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

0.30 MJ/m³ (= 0.20 meV/cell)