NovoMag Database

Material:

Fe₅N

ID:

MMD-187

Explore database:

Compounds with the same formula: Fe₅N (4 entries found)

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

Space group:

Crystal system	orthorhombic
Space group number	63
Hermann-Mauguin	Cmcm
Hall	-C 2c 2
Point group	mmm

Structure data:

Normalized formula	Fe₅N
The number of formula units per unit cell	4
The total number of atoms per unit cell	24
The number of inequivalent sites per unit cell	6
Structure search	AGA search

Lattice parameters:

a (Å)	3.8810
b (Å)	17.1303
c (Å)	3.8790
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	257.887
Density (g/cm³)	7.553

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-13.2 meV/atom
Formation energy above hull	32.1 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Fe₅N	4 entries found
Compounds with the same elements: Fe-N	38 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	45.76 μ_B/cell
Averaged magnetic moment	1.91 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	2.07 T (= 1647.3 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	0.18 MJ/m³ (= 0.29 meV/cell)
Magnetic anisotropy constant, K^b-c	0.39 MJ/m³ (= 0.63 meV/cell)
Magnetic anisotropy constant, K^b-a	0.21 MJ/m³ (= 0.34 meV/cell)
Magnetic easy axis	c
Magnetic hardness parameter, κ	0.23

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	4c	0.000000	0.853060	0.250000	-0.02	.	.
2	N	4c	0.000000	0.146940	0.750000	-0.02	.	.
3	N	4c	0.500000	0.353060	0.250000	-0.02	.	.
4	N	4c	0.500000	0.646940	0.750000	-0.02	.	.
5	Fe	4c	0.000000	0.144940	0.250000	1.99	.	.
6	Fe	4c	0.000000	0.855060	0.750000	1.99	.	.
7	Fe	4c	0.500000	0.644940	0.250000	1.99	.	.
8	Fe	4c	0.500000	0.355060	0.750000	1.99	.	.
9	Fe	4c	0.000000	0.355290	0.250000	2.03	.	.
10	Fe	4c	0.000000	0.644710	0.750000	2.03	.	.
11	Fe	4c	0.500000	0.855290	0.250000	2.03	.	.
12	Fe	4c	0.500000	0.144710	0.750000	2.03	.	.
13	Fe	4c	0.000000	0.547810	0.250000	2.49	.	.
14	Fe	4c	0.000000	0.452190	0.750000	2.49	.	.
15	Fe	4c	0.500000	0.047810	0.250000	2.49	.	.
16	Fe	4c	0.500000	0.952190	0.750000	2.49	.	.
17	Fe	4c	0.000000	0.961350	0.250000	1.78	.	.
18	Fe	4c	0.000000	0.038650	0.750000	1.78	.	.
19	Fe	4c	0.500000	0.461350	0.250000	1.78	.	.
20	Fe	4c	0.500000	0.538650	0.750000	1.78	.	.
21	Fe	4c	0.000000	0.742670	0.250000	2.32	.	.
22	Fe	4c	0.000000	0.257330	0.750000	2.32	.	.
23	Fe	4c	0.500000	0.242670	0.250000	2.32	.	.
24	Fe	4c	0.500000	0.757330	0.750000	2.32	.	.

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	4c	2	N	4c	5.39	.
1	N	4c	3	N	4c	8.78	.
1	N	4c	4	N	4c	4.47	.
1	N	4c	5	Fe	4c	5.00	.
1	N	4c	6	Fe	4c	1.94	.
1	N	4c	7	Fe	4c	4.06	.
1	N	4c	8	Fe	4c	8.96	.
1	N	4c	9	Fe	4c	8.53	.
1	N	4c	10	Fe	4c	4.06	.
1	N	4c	11	Fe	4c	1.94	.
1	N	4c	12	Fe	4c	5.70	.
1	N	4c	13	Fe	4c	5.23	.
1	N	4c	14	Fe	4c	7.14	.
1	N	4c	15	Fe	4c	3.86	.
1	N	4c	16	Fe	4c	3.23	.
1	N	4c	17	Fe	4c	1.86	.
1	N	4c	18	Fe	4c	3.72	.
1	N	4c	19	Fe	4c	6.99	.
1	N	4c	20	Fe	4c	6.04	.
1	N	4c	21	Fe	4c	1.89	.
1	N	4c	22	Fe	4c	7.19	.
1	N	4c	23	Fe	4c	6.95	.
1	N	4c	24	Fe	4c	3.20	.
2	N	4c	3	N	4c	4.47	.
2	N	4c	4	N	4c	8.78	.
2	N	4c	5	Fe	4c	1.94	.
2	N	4c	6	Fe	4c	5.00	.
2	N	4c	7	Fe	4c	8.96	.
2	N	4c	8	Fe	4c	4.06	.
2	N	4c	9	Fe	4c	4.06	.
2	N	4c	10	Fe	4c	8.53	.
2	N	4c	11	Fe	4c	5.70	.
2	N	4c	12	Fe	4c	1.94	.
2	N	4c	13	Fe	4c	7.14	.
2	N	4c	14	Fe	4c	5.23	.
2	N	4c	15	Fe	4c	3.23	.
2	N	4c	16	Fe	4c	3.86	.
2	N	4c	17	Fe	4c	3.72	.
2	N	4c	18	Fe	4c	1.86	.
2	N	4c	19	Fe	4c	6.04	.
2	N	4c	20	Fe	4c	6.99	.
2	N	4c	21	Fe	4c	7.19	.
2	N	4c	22	Fe	4c	1.89	.
2	N	4c	23	Fe	4c	3.20	.
2	N	4c	24	Fe	4c	6.95	.
3	N	4c	4	N	4c	5.39	.
3	N	4c	5	Fe	4c	4.06	.
3	N	4c	6	Fe	4c	8.96	.
3	N	4c	7	Fe	4c	5.00	.
3	N	4c	8	Fe	4c	1.94	.
3	N	4c	9	Fe	4c	1.94	.
3	N	4c	10	Fe	4c	5.70	.
3	N	4c	11	Fe	4c	8.53	.
3	N	4c	12	Fe	4c	4.06	.
3	N	4c	13	Fe	4c	3.86	.
3	N	4c	14	Fe	4c	3.23	.
3	N	4c	15	Fe	4c	5.23	.
3	N	4c	16	Fe	4c	7.14	.
3	N	4c	17	Fe	4c	6.99	.
3	N	4c	18	Fe	4c	6.04	.
3	N	4c	19	Fe	4c	1.86	.
3	N	4c	20	Fe	4c	3.72	.
3	N	4c	21	Fe	4c	6.95	.
3	N	4c	22	Fe	4c	3.20	.
3	N	4c	23	Fe	4c	1.89	.
3	N	4c	24	Fe	4c	7.19	.
4	N	4c	5	Fe	4c	8.96	.
4	N	4c	6	Fe	4c	4.06	.
4	N	4c	7	Fe	4c	1.94	.
4	N	4c	8	Fe	4c	5.00	.
4	N	4c	9	Fe	4c	5.70	.
4	N	4c	10	Fe	4c	1.94	.
4	N	4c	11	Fe	4c	4.06	.
4	N	4c	12	Fe	4c	8.53	.
4	N	4c	13	Fe	4c	3.23	.
4	N	4c	14	Fe	4c	3.86	.
4	N	4c	15	Fe	4c	7.14	.
4	N	4c	16	Fe	4c	5.23	.
4	N	4c	17	Fe	4c	6.04	.
4	N	4c	18	Fe	4c	6.99	.
4	N	4c	19	Fe	4c	3.72	.
4	N	4c	20	Fe	4c	1.86	.
4	N	4c	21	Fe	4c	3.20	.
4	N	4c	22	Fe	4c	6.95	.
4	N	4c	23	Fe	4c	7.19	.
4	N	4c	24	Fe	4c	1.89	.
5	Fe	4c	6	Fe	4c	5.33	.
5	Fe	4c	7	Fe	4c	8.78	.
5	Fe	4c	8	Fe	4c	4.53	.
5	Fe	4c	9	Fe	4c	3.60	.
5	Fe	4c	10	Fe	4c	8.78	.
5	Fe	4c	11	Fe	4c	5.33	.
5	Fe	4c	12	Fe	4c	2.74	.
5	Fe	4c	13	Fe	4c	6.90	.
5	Fe	4c	14	Fe	4c	5.61	.
5	Fe	4c	15	Fe	4c	2.56	.
5	Fe	4c	16	Fe	4c	4.29	.
5	Fe	4c	17	Fe	4c	3.14	.
5	Fe	4c	18	Fe	4c	2.66	.
5	Fe	4c	19	Fe	4c	5.76	.
5	Fe	4c	20	Fe	4c	7.28	.
5	Fe	4c	21	Fe	4c	6.89	.
5	Fe	4c	22	Fe	4c	2.73	.
5	Fe	4c	23	Fe	4c	2.56	.
5	Fe	4c	24	Fe	4c	7.18	.
6	Fe	4c	7	Fe	4c	4.53	.
6	Fe	4c	8	Fe	4c	8.78	.
6	Fe	4c	9	Fe	4c	8.78	.
6	Fe	4c	10	Fe	4c	3.60	.
6	Fe	4c	11	Fe	4c	2.74	.
6	Fe	4c	12	Fe	4c	5.33	.
6	Fe	4c	13	Fe	4c	5.61	.
6	Fe	4c	14	Fe	4c	6.90	.
6	Fe	4c	15	Fe	4c	4.29	.
6	Fe	4c	16	Fe	4c	2.56	.
6	Fe	4c	17	Fe	4c	2.66	.
6	Fe	4c	18	Fe	4c	3.14	.
6	Fe	4c	19	Fe	4c	7.28	.
6	Fe	4c	20	Fe	4c	5.76	.
6	Fe	4c	21	Fe	4c	2.73	.
6	Fe	4c	22	Fe	4c	6.89	.
6	Fe	4c	23	Fe	4c	7.18	.
6	Fe	4c	24	Fe	4c	2.56	.
7	Fe	4c	8	Fe	4c	5.33	.
7	Fe	4c	9	Fe	4c	5.33	.
7	Fe	4c	10	Fe	4c	2.74	.
7	Fe	4c	11	Fe	4c	3.60	.
7	Fe	4c	12	Fe	4c	8.78	.
7	Fe	4c	13	Fe	4c	2.56	.
7	Fe	4c	14	Fe	4c	4.29	.
7	Fe	4c	15	Fe	4c	6.90	.
7	Fe	4c	16	Fe	4c	5.61	.
7	Fe	4c	17	Fe	4c	5.76	.
7	Fe	4c	18	Fe	4c	7.28	.
7	Fe	4c	19	Fe	4c	3.14	.
7	Fe	4c	20	Fe	4c	2.66	.
7	Fe	4c	21	Fe	4c	2.56	.
7	Fe	4c	22	Fe	4c	7.18	.
7	Fe	4c	23	Fe	4c	6.89	.
7	Fe	4c	24	Fe	4c	2.73	.
8	Fe	4c	9	Fe	4c	2.74	.
8	Fe	4c	10	Fe	4c	5.33	.
8	Fe	4c	11	Fe	4c	8.78	.
8	Fe	4c	12	Fe	4c	3.60	.
8	Fe	4c	13	Fe	4c	4.29	.
8	Fe	4c	14	Fe	4c	2.56	.
8	Fe	4c	15	Fe	4c	5.61	.
8	Fe	4c	16	Fe	4c	6.90	.
8	Fe	4c	17	Fe	4c	7.28	.
8	Fe	4c	18	Fe	4c	5.76	.
8	Fe	4c	19	Fe	4c	2.66	.
8	Fe	4c	20	Fe	4c	3.14	.
8	Fe	4c	21	Fe	4c	7.18	.
8	Fe	4c	22	Fe	4c	2.56	.
8	Fe	4c	23	Fe	4c	2.73	.
8	Fe	4c	24	Fe	4c	6.89	.
9	Fe	4c	10	Fe	4c	5.32	.
9	Fe	4c	11	Fe	4c	8.78	.
9	Fe	4c	12	Fe	4c	4.53	.
9	Fe	4c	13	Fe	4c	3.30	.
9	Fe	4c	14	Fe	4c	2.55	.
9	Fe	4c	15	Fe	4c	5.61	.
9	Fe	4c	16	Fe	4c	7.43	.
9	Fe	4c	17	Fe	4c	6.75	.
9	Fe	4c	18	Fe	4c	5.76	.
9	Fe	4c	19	Fe	4c	2.66	.
9	Fe	4c	20	Fe	4c	4.17	.
9	Fe	4c	21	Fe	4c	6.64	.
9	Fe	4c	22	Fe	4c	2.56	.
9	Fe	4c	23	Fe	4c	2.74	.
9	Fe	4c	24	Fe	4c	7.41	.
10	Fe	4c	11	Fe	4c	4.53	.
10	Fe	4c	12	Fe	4c	8.78	.
10	Fe	4c	13	Fe	4c	2.55	.
10	Fe	4c	14	Fe	4c	3.30	.
10	Fe	4c	15	Fe	4c	7.43	.
10	Fe	4c	16	Fe	4c	5.61	.
10	Fe	4c	17	Fe	4c	5.76	.
10	Fe	4c	18	Fe	4c	6.75	.
10	Fe	4c	19	Fe	4c	4.17	.
10	Fe	4c	20	Fe	4c	2.66	.
10	Fe	4c	21	Fe	4c	2.56	.
10	Fe	4c	22	Fe	4c	6.64	.
10	Fe	4c	23	Fe	4c	7.41	.
10	Fe	4c	24	Fe	4c	2.74	.
11	Fe	4c	12	Fe	4c	5.32	.
11	Fe	4c	13	Fe	4c	5.61	.
11	Fe	4c	14	Fe	4c	7.43	.
11	Fe	4c	15	Fe	4c	3.30	.
11	Fe	4c	16	Fe	4c	2.55	.
11	Fe	4c	17	Fe	4c	2.66	.
11	Fe	4c	18	Fe	4c	4.17	.
11	Fe	4c	19	Fe	4c	6.75	.
11	Fe	4c	20	Fe	4c	5.76	.
11	Fe	4c	21	Fe	4c	2.74	.
11	Fe	4c	22	Fe	4c	7.41	.
11	Fe	4c	23	Fe	4c	6.64	.
11	Fe	4c	24	Fe	4c	2.56	.
12	Fe	4c	13	Fe	4c	7.43	.
12	Fe	4c	14	Fe	4c	5.61	.
12	Fe	4c	15	Fe	4c	2.55	.
12	Fe	4c	16	Fe	4c	3.30	.
12	Fe	4c	17	Fe	4c	4.17	.
12	Fe	4c	18	Fe	4c	2.66	.
12	Fe	4c	19	Fe	4c	5.76	.
12	Fe	4c	20	Fe	4c	6.75	.
12	Fe	4c	21	Fe	4c	7.41	.
12	Fe	4c	22	Fe	4c	2.74	.
12	Fe	4c	23	Fe	4c	2.56	.
12	Fe	4c	24	Fe	4c	6.64	.
13	Fe	4c	14	Fe	4c	2.54	.
13	Fe	4c	15	Fe	4c	8.78	.
13	Fe	4c	16	Fe	4c	7.45	.
13	Fe	4c	17	Fe	4c	7.08	.
13	Fe	4c	18	Fe	4c	8.63	.
13	Fe	4c	19	Fe	4c	2.44	.
13	Fe	4c	20	Fe	4c	2.75	.
13	Fe	4c	21	Fe	4c	3.34	.
13	Fe	4c	22	Fe	4c	5.34	.
13	Fe	4c	23	Fe	4c	5.58	.
13	Fe	4c	24	Fe	4c	4.52	.
14	Fe	4c	15	Fe	4c	7.45	.
14	Fe	4c	16	Fe	4c	8.78	.
14	Fe	4c	17	Fe	4c	8.63	.
14	Fe	4c	18	Fe	4c	7.08	.
14	Fe	4c	19	Fe	4c	2.75	.
14	Fe	4c	20	Fe	4c	2.44	.
14	Fe	4c	21	Fe	4c	5.34	.
14	Fe	4c	22	Fe	4c	3.34	.
14	Fe	4c	23	Fe	4c	4.52	.
14	Fe	4c	24	Fe	4c	5.58	.
15	Fe	4c	16	Fe	4c	2.54	.
15	Fe	4c	17	Fe	4c	2.44	.
15	Fe	4c	18	Fe	4c	2.75	.
15	Fe	4c	19	Fe	4c	7.08	.
15	Fe	4c	20	Fe	4c	8.63	.
15	Fe	4c	21	Fe	4c	5.58	.
15	Fe	4c	22	Fe	4c	4.52	.
15	Fe	4c	23	Fe	4c	3.34	.
15	Fe	4c	24	Fe	4c	5.34	.
16	Fe	4c	17	Fe	4c	2.75	.
16	Fe	4c	18	Fe	4c	2.44	.
16	Fe	4c	19	Fe	4c	8.63	.
16	Fe	4c	20	Fe	4c	7.08	.
16	Fe	4c	21	Fe	4c	4.52	.
16	Fe	4c	22	Fe	4c	5.58	.
16	Fe	4c	23	Fe	4c	5.34	.
16	Fe	4c	24	Fe	4c	3.34	.
17	Fe	4c	18	Fe	4c	2.35	.
17	Fe	4c	19	Fe	4c	8.78	.
17	Fe	4c	20	Fe	4c	7.74	.
17	Fe	4c	21	Fe	4c	3.75	.
17	Fe	4c	22	Fe	4c	5.43	.
17	Fe	4c	23	Fe	4c	5.20	.
17	Fe	4c	24	Fe	4c	4.44	.
18	Fe	4c	19	Fe	4c	7.74	.
18	Fe	4c	20	Fe	4c	8.78	.
18	Fe	4c	21	Fe	4c	5.43	.
18	Fe	4c	22	Fe	4c	3.75	.
18	Fe	4c	23	Fe	4c	4.44	.
18	Fe	4c	24	Fe	4c	5.20	.
19	Fe	4c	20	Fe	4c	2.35	.
19	Fe	4c	21	Fe	4c	5.20	.
19	Fe	4c	22	Fe	4c	4.44	.
19	Fe	4c	23	Fe	4c	3.75	.
19	Fe	4c	24	Fe	4c	5.43	.
20	Fe	4c	21	Fe	4c	4.44	.
20	Fe	4c	22	Fe	4c	5.20	.
20	Fe	4c	23	Fe	4c	5.43	.
20	Fe	4c	24	Fe	4c	3.75	.
21	Fe	4c	22	Fe	4c	8.54	.
21	Fe	4c	23	Fe	4c	8.78	.
21	Fe	4c	24	Fe	4c	2.76	.
22	Fe	4c	23	Fe	4c	2.76	.
22	Fe	4c	24	Fe	4c	8.78	.
23	Fe	4c	24	Fe	4c	8.54	.

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) = (16, 4, 16) 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:

Fe5N

ID:

MMD-187

Explore database:

Compounds with the same formula: Fe5N (4 entries found)

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

Space group:

Crystal system

orthorhombic

Space group number

63

Hermann-Mauguin

Cmcm

Hall

-C 2c 2

Point group

mmm

Structure data:

Normalized formula

Fe5N

The number of formula units per unit cell

4

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

6

Structure search

AGA search

Lattice parameters:

a (Å)

3.8810

b (Å)

17.1303

c (Å)

3.8790

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

257.887

Density (g/cm3)

7.553

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-13.2 meV/atom

Formation energy above hull

32.1 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Fe5N

4 entries found

Compounds with the same elements: Fe-N

38 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

45.76 μB/cell

Averaged magnetic moment

1.91 μB/atom

Magnetic polarization, Js = μ0Ms

2.07 T (= 1647.3 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

0.18 MJ/m3 (= 0.29 meV/cell)

Magnetic anisotropy constant, Kb-c

0.39 MJ/m3 (= 0.63 meV/cell)

Magnetic anisotropy constant, Kb-a

0.21 MJ/m3 (= 0.34 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.23

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

Site-resolved magnetic moments:

Fe₅N

Compounds with the same formula: Fe₅N (4 entries found)

Fe₅N

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Fe₅N

45.76 μ_B/cell

1.91 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

2.07 T (= 1647.3 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

0.18 MJ/m³ (= 0.29 meV/cell)

Magnetic anisotropy constant, K^b-c

0.39 MJ/m³ (= 0.63 meV/cell)

Magnetic anisotropy constant, K^b-a

0.21 MJ/m³ (= 0.34 meV/cell)