NovoMag Database

Material:

Fe₈N

ID:

MMD-171

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	5
Structure search	AGA search

Lattice parameters:

a (Å)	3.6635
b (Å)	3.6635
c (Å)	7.1260
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	95.640
Density (g/cm³)	8.000

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	70.2 meV/atom
Formation energy above hull	100.4 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	17.91 μ_B/cell
Averaged magnetic moment	1.99 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	2.18 T (= 1734.8 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	0.11 MJ/m³ (= 0.06 meV/cell)
Magnetic easy axis	c
Magnetic hardness parameter, κ	0.17

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	0.000000	-0.05	.	.
2	Fe	2h	0.500000	0.500000	0.255140	2.49	.	.
3	Fe	2h	0.500000	0.500000	0.744860	2.49	.	.
4	Fe	2f	0.000000	0.500000	0.000000	1.58	.	.
5	Fe	2f	0.500000	0.000000	0.000000	1.58	.	.
6	Fe	2g	0.000000	0.000000	0.734130	1.96	.	.
7	Fe	2g	0.000000	0.000000	0.265870	1.96	.	.
8	Fe	2e	0.000000	0.500000	0.500000	2.25	.	.
9	Fe	2e	0.500000	0.000000	0.500000	2.25	.	.

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	2h	3.16	.
1	N	1a	3	Fe	2h	3.16	.
1	N	1a	4	Fe	2f	1.83	.
1	N	1a	5	Fe	2f	1.83	.
1	N	1a	6	Fe	2g	1.89	.
1	N	1a	7	Fe	2g	1.89	.
1	N	1a	8	Fe	2e	4.01	.
1	N	1a	9	Fe	2e	4.01	.
2	Fe	2h	3	Fe	2h	3.49	.
2	Fe	2h	4	Fe	2f	2.58	.
2	Fe	2h	5	Fe	2f	2.58	.
2	Fe	2h	6	Fe	2g	4.28	.
2	Fe	2h	7	Fe	2g	2.59	.
2	Fe	2h	8	Fe	2e	2.53	.
2	Fe	2h	9	Fe	2e	2.53	.
3	Fe	2h	4	Fe	2f	2.58	.
3	Fe	2h	5	Fe	2f	2.58	.
3	Fe	2h	6	Fe	2g	2.59	.
3	Fe	2h	7	Fe	2g	4.28	.
3	Fe	2h	8	Fe	2e	2.53	.
3	Fe	2h	9	Fe	2e	2.53	.
4	Fe	2f	5	Fe	2f	2.59	.
4	Fe	2f	6	Fe	2g	2.64	.
4	Fe	2f	7	Fe	2g	2.64	.
4	Fe	2f	8	Fe	2e	3.56	.
4	Fe	2f	9	Fe	2e	4.41	.
5	Fe	2f	6	Fe	2g	2.64	.
5	Fe	2f	7	Fe	2g	2.64	.
5	Fe	2f	8	Fe	2e	4.41	.
5	Fe	2f	9	Fe	2e	3.56	.
6	Fe	2g	7	Fe	2g	3.34	.
6	Fe	2g	8	Fe	2e	2.48	.
6	Fe	2g	9	Fe	2e	2.48	.
7	Fe	2g	8	Fe	2e	2.48	.
7	Fe	2g	9	Fe	2e	2.48	.
8	Fe	2e	9	Fe	2e	2.59	.

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)

LMTO-GF calculations

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

Material:

Fe8N

ID:

MMD-171

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

5

Structure search

AGA search

Lattice parameters:

a (Å)

3.6635

b (Å)

3.6635

c (Å)

7.1260

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

95.640

Density (g/cm3)

8.000

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

70.2 meV/atom

Formation energy above hull

100.4 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

17.91 μB/cell

Averaged magnetic moment

1.99 μB/atom

Magnetic polarization, Js = μ0Ms

2.18 T (= 1734.8 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

0.11 MJ/m3 (= 0.06 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.17

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:

Fe₈N

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

Fe₈N

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Fe₈N

17.91 μ_B/cell

1.99 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

2.18 T (= 1734.8 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

0.11 MJ/m³ (= 0.06 meV/cell)