NovoMag Database

Material:

Fe₈N

ID:

MMD-184

Explore database:

Compounds with the same formula: Fe₈N (8 entries found)

Compounds with the same elements: Fe-N (38 entries found)

Space group:

Crystal system	tetragonal
Space group number	123
Hermann-Mauguin	P4/mmm
Hall	-P 4 2
Point group	4/mmm

Structure data:

Normalized formula	Fe₈N
The number of formula units per unit cell	1
The total number of atoms per unit cell	9
The number of inequivalent sites per unit cell	6
Structure search	AGA search

Lattice parameters:

a (Å)	12.1020
b (Å)	2.8240
c (Å)	2.8440
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	97.197
Density (g/cm³)	7.872

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	11.3 meV/atom
Formation energy above hull	41.5 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Fe₈N	8 entries found
Compounds with the same elements: Fe-N	38 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	16.70 μ_B/cell
Averaged magnetic moment	1.86 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	2.00 T (= 1591.5 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	0.23 MJ/m³ (= 0.14 meV/cell)
Magnetic anisotropy constant, K^b-c	0.02 MJ/m³ (= 0.01 meV/cell)
Magnetic anisotropy constant, K^b-a	-0.21 MJ/m³ (= -0.13 meV/cell)
Magnetic easy axis	c
Magnetic hardness parameter, κ	0.27

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	N	1a	0.000000	0.000000	0.915640	-0.04	.	.
2	Fe	2g	0.616530	0.000000	0.911130	2.07	.	.
3	Fe	2g	0.383470	0.000000	0.911130	2.07	.	.
4	Fe	2h	0.735120	0.500000	0.412080	2.11	.	.
5	Fe	2h	0.264880	0.500000	0.412080	2.11	.	.
6	Fe	2g	0.848720	0.000000	0.913440	1.72	.	.
7	Fe	2g	0.151280	0.000000	0.913440	1.72	.	.
8	Fe	1c	0.000000	0.500000	0.415240	1.76	.	.
9	Fe	1d	0.500000	0.500000	0.410570	2.04	.	.

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	N	1a	2	Fe	2g	4.64	.
1	N	1a	3	Fe	2g	4.64	.
1	N	1a	4	Fe	2h	3.78	.
1	N	1a	5	Fe	2h	3.78	.
1	N	1a	6	Fe	2g	1.83	.
1	N	1a	7	Fe	2g	1.83	.
1	N	1a	8	Fe	1c	2.00	.
1	N	1a	9	Fe	1d	6.37	.
2	Fe	2g	3	Fe	2g	2.82	.
2	Fe	2g	4	Fe	2h	2.46	.
2	Fe	2g	5	Fe	2h	4.70	.
2	Fe	2g	6	Fe	2g	2.81	.
2	Fe	2g	7	Fe	2g	5.63	.
2	Fe	2g	8	Fe	1c	5.05	.
2	Fe	2g	9	Fe	1d	2.45	.
3	Fe	2g	4	Fe	2h	4.70	.
3	Fe	2g	5	Fe	2h	2.46	.
3	Fe	2g	6	Fe	2g	5.63	.
3	Fe	2g	7	Fe	2g	2.81	.
3	Fe	2g	8	Fe	1c	5.05	.
3	Fe	2g	9	Fe	1d	2.45	.
4	Fe	2h	5	Fe	2h	5.69	.
4	Fe	2h	6	Fe	2g	2.43	.
4	Fe	2h	7	Fe	2g	5.42	.
4	Fe	2h	8	Fe	1c	3.21	.
4	Fe	2h	9	Fe	1d	2.85	.
5	Fe	2h	6	Fe	2g	5.42	.
5	Fe	2h	7	Fe	2g	2.43	.
5	Fe	2h	8	Fe	1c	3.21	.
5	Fe	2h	9	Fe	1d	2.85	.
6	Fe	2g	7	Fe	2g	3.66	.
6	Fe	2g	8	Fe	1c	2.71	.
6	Fe	2g	9	Fe	1d	4.67	.
7	Fe	2g	8	Fe	1c	2.71	.
7	Fe	2g	9	Fe	1d	4.67	.
8	Fe	1c	9	Fe	1d	6.05	.

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) = (6, 22, 22) for magnetic anisotropy calculations
package: QE (v6.3)

LMTO-GF calculations

k-point grid: (kx, ky, kz) =
energy mesh: 41 points on an elliptical contour
package: Questaal (v7)

Material:

Fe8N

ID:

MMD-184

Explore database:

Compounds with the same formula: Fe8N (8 entries found)

Compounds with the same elements: Fe-N (38 entries found)

Space group:

Crystal system

tetragonal

Space group number

123

Hermann-Mauguin

P4/mmm

Hall

-P 4 2

Point group

4/mmm

Structure data:

Normalized formula

Fe8N

The number of formula units per unit cell

1

The total number of atoms per unit cell

9

The number of inequivalent sites per unit cell

6

Structure search

AGA search

Lattice parameters:

a (Å)

12.1020

b (Å)

2.8240

c (Å)

2.8440

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

97.197

Density (g/cm3)

7.872

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

11.3 meV/atom

Formation energy above hull

41.5 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Fe8N

8 entries found

Compounds with the same elements: Fe-N

38 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

16.70 μB/cell

Averaged magnetic moment

1.86 μB/atom

Magnetic polarization, Js = μ0Ms

2.00 T (= 1591.5 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

0.23 MJ/m3 (= 0.14 meV/cell)

Magnetic anisotropy constant, Kb-c

0.02 MJ/m3 (= 0.01 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.21 MJ/m3 (= -0.13 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.27

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

Site-resolved magnetic moments:

Fe₈N

Compounds with the same formula: Fe₈N (8 entries found)

Fe₈N

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Fe₈N

16.70 μ_B/cell

1.86 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

2.00 T (= 1591.5 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

0.23 MJ/m³ (= 0.14 meV/cell)

Magnetic anisotropy constant, K^b-c

0.02 MJ/m³ (= 0.01 meV/cell)

Magnetic anisotropy constant, K^b-a

-0.21 MJ/m³ (= -0.13 meV/cell)