NovoMag Database

Material:

Fe₁₃Co₃N₂

ID:

MMD-480

Explore database:

Compounds with the same formula: Fe₁₃Co₃N₂ (2 entries found)

Compounds with the same elements: Fe-Co-N (272 entries found)

Space group:

Crystal system	tetragonal
Space group number	99
Hermann-Mauguin	P4mm
Hall	P 4 -2
Point group	4mm

Structure data:

Normalized formula	Fe₁₃Co₃N₂
The number of formula units per unit cell	1
The total number of atoms per unit cell	18
The number of inequivalent sites per unit cell	10
Structure search	AGA search

Lattice parameters:

a (Å)	5.6410
b (Å)	5.6410
c (Å)	6.2540
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	199.008
Density (g/cm³)	7.767

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-21.6 meV/atom
Formation energy above hull	41.9 meV/atom

Phase diagram:

The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: Fe₁₃Co₃N₂	2 entries found
Compounds with the same elements: Fe-Co-N	272 entries found
Binary compounds in Fe-Co system	11 entries found
Binary compounds in Fe-N system	38 entries found
Binary compounds in Co-N system	183 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	35.68 μ_B/cell
Averaged magnetic moment	1.98 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	2.09 T (= 1663.2 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	1.14 MJ/m³ (= 1.41 meV/cell)
Magnetic easy axis	c
Magnetic hardness parameter, κ	0.57

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	1b	0.500000	0.500000	0.499480	-0.05	.	.
2	N	1a	0.000000	0.000000	0.000000	-0.05	.	.
3	Co	1b	0.500000	0.500000	0.797190	1.28	.	.
4	Co	1b	0.500000	0.500000	0.204670	1.21	.	.
5	Co	1a	0.000000	0.000000	0.293580	1.25	.	.
6	Fe	4d	0.742460	0.742460	0.502200	2.17	.	.
7	Fe	4d	0.257540	0.257540	0.502200	2.17	.	.
8	Fe	4d	0.257540	0.742460	0.502200	2.17	.	.
9	Fe	4d	0.742460	0.257540	0.502200	2.17	.	.
10	Fe	4d	0.243560	0.243560	0.999390	2.23	.	.
11	Fe	4d	0.756440	0.756440	0.999390	2.23	.	.
12	Fe	4d	0.756440	0.243560	0.999390	2.23	.	.
13	Fe	4d	0.243560	0.756440	0.999390	2.23	.	.
14	Fe	1a	0.000000	0.000000	0.704000	1.82	.	.
15	Fe	2c	0.500000	0.000000	0.750950	2.55	.	.
16	Fe	2c	0.000000	0.500000	0.750950	2.55	.	.
17	Fe	2c	0.500000	0.000000	0.250900	2.55	.	.
18	Fe	2c	0.000000	0.500000	0.250900	2.55	.	.

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	1b	2	N	1a	5.07	.
1	N	1b	3	Co	1b	1.86	.
1	N	1b	4	Co	1b	1.84	.
1	N	1b	5	Co	1a	4.19	.
1	N	1b	6	Fe	4d	1.93	.
1	N	1b	7	Fe	4d	1.93	.
1	N	1b	8	Fe	4d	1.93	.
1	N	1b	9	Fe	4d	1.93	.
1	N	1b	10	Fe	4d	3.74	.
1	N	1b	11	Fe	4d	3.74	.
1	N	1b	12	Fe	4d	3.74	.
1	N	1b	13	Fe	4d	3.74	.
1	N	1b	14	Fe	1a	4.19	.
1	N	1b	15	Fe	2c	3.23	.
1	N	1b	16	Fe	2c	3.23	.
1	N	1b	17	Fe	2c	3.22	.
1	N	1b	18	Fe	2c	3.22	.
2	N	1a	3	Co	1b	4.19	.
2	N	1a	4	Co	1b	4.19	.
2	N	1a	5	Co	1a	1.84	.
2	N	1a	6	Fe	4d	3.73	.
2	N	1a	7	Fe	4d	3.73	.
2	N	1a	8	Fe	4d	3.73	.
2	N	1a	9	Fe	4d	3.73	.
2	N	1a	10	Fe	4d	1.94	.
2	N	1a	11	Fe	4d	1.94	.
2	N	1a	12	Fe	4d	1.94	.
2	N	1a	13	Fe	4d	1.94	.
2	N	1a	14	Fe	1a	1.85	.
2	N	1a	15	Fe	2c	3.22	.
2	N	1a	16	Fe	2c	3.22	.
2	N	1a	17	Fe	2c	3.23	.
2	N	1a	18	Fe	2c	3.23	.
3	Co	1b	4	Co	1b	2.55	.
3	Co	1b	5	Co	1a	5.05	.
3	Co	1b	6	Fe	4d	2.67	.
3	Co	1b	7	Fe	4d	2.67	.
3	Co	1b	8	Fe	4d	2.67	.
3	Co	1b	9	Fe	4d	2.67	.
3	Co	1b	10	Fe	4d	2.41	.
3	Co	1b	11	Fe	4d	2.41	.
3	Co	1b	12	Fe	4d	2.41	.
3	Co	1b	13	Fe	4d	2.41	.
3	Co	1b	14	Fe	1a	4.03	.
3	Co	1b	15	Fe	2c	2.84	.
3	Co	1b	16	Fe	2c	2.84	.
3	Co	1b	17	Fe	2c	4.00	.
3	Co	1b	18	Fe	2c	4.00	.
4	Co	1b	5	Co	1a	4.03	.
4	Co	1b	6	Fe	4d	2.68	.
4	Co	1b	7	Fe	4d	2.68	.
4	Co	1b	8	Fe	4d	2.68	.
4	Co	1b	9	Fe	4d	2.68	.
4	Co	1b	10	Fe	4d	2.42	.
4	Co	1b	11	Fe	4d	2.42	.
4	Co	1b	12	Fe	4d	2.42	.
4	Co	1b	13	Fe	4d	2.42	.
4	Co	1b	14	Fe	1a	5.07	.
4	Co	1b	15	Fe	2c	4.00	.
4	Co	1b	16	Fe	2c	4.00	.
4	Co	1b	17	Fe	2c	2.84	.
4	Co	1b	18	Fe	2c	2.84	.
5	Co	1a	6	Fe	4d	2.43	.
5	Co	1a	7	Fe	4d	2.43	.
5	Co	1a	8	Fe	4d	2.43	.
5	Co	1a	9	Fe	4d	2.43	.
5	Co	1a	10	Fe	4d	2.68	.
5	Co	1a	11	Fe	4d	2.68	.
5	Co	1a	12	Fe	4d	2.68	.
5	Co	1a	13	Fe	4d	2.68	.
5	Co	1a	14	Fe	1a	2.57	.
5	Co	1a	15	Fe	2c	4.02	.
5	Co	1a	16	Fe	2c	4.02	.
5	Co	1a	17	Fe	2c	2.83	.
5	Co	1a	18	Fe	2c	2.83	.
6	Fe	4d	7	Fe	4d	3.87	.
6	Fe	4d	8	Fe	4d	2.74	.
6	Fe	4d	9	Fe	4d	2.74	.
6	Fe	4d	10	Fe	4d	5.05	.
6	Fe	4d	11	Fe	4d	3.11	.
6	Fe	4d	12	Fe	4d	4.19	.
6	Fe	4d	13	Fe	4d	4.19	.
6	Fe	4d	14	Fe	1a	2.41	.
6	Fe	4d	15	Fe	2c	2.53	.
6	Fe	4d	16	Fe	2c	2.53	.
6	Fe	4d	17	Fe	2c	2.54	.
6	Fe	4d	18	Fe	2c	2.54	.
7	Fe	4d	8	Fe	4d	2.74	.
7	Fe	4d	9	Fe	4d	2.74	.
7	Fe	4d	10	Fe	4d	3.11	.
7	Fe	4d	11	Fe	4d	5.05	.
7	Fe	4d	12	Fe	4d	4.19	.
7	Fe	4d	13	Fe	4d	4.19	.
7	Fe	4d	14	Fe	1a	2.41	.
7	Fe	4d	15	Fe	2c	2.53	.
7	Fe	4d	16	Fe	2c	2.53	.
7	Fe	4d	17	Fe	2c	2.54	.
7	Fe	4d	18	Fe	2c	2.54	.
8	Fe	4d	9	Fe	4d	3.87	.
8	Fe	4d	10	Fe	4d	4.19	.
8	Fe	4d	11	Fe	4d	4.19	.
8	Fe	4d	12	Fe	4d	5.05	.
8	Fe	4d	13	Fe	4d	3.11	.
8	Fe	4d	14	Fe	1a	2.41	.
8	Fe	4d	15	Fe	2c	2.53	.
8	Fe	4d	16	Fe	2c	2.53	.
8	Fe	4d	17	Fe	2c	2.54	.
8	Fe	4d	18	Fe	2c	2.54	.
9	Fe	4d	10	Fe	4d	4.19	.
9	Fe	4d	11	Fe	4d	4.19	.
9	Fe	4d	12	Fe	4d	3.11	.
9	Fe	4d	13	Fe	4d	5.05	.
9	Fe	4d	14	Fe	1a	2.41	.
9	Fe	4d	15	Fe	2c	2.53	.
9	Fe	4d	16	Fe	2c	2.53	.
9	Fe	4d	17	Fe	2c	2.54	.
9	Fe	4d	18	Fe	2c	2.54	.
10	Fe	4d	11	Fe	4d	3.89	.
10	Fe	4d	12	Fe	4d	2.75	.
10	Fe	4d	13	Fe	4d	2.75	.
10	Fe	4d	14	Fe	1a	2.68	.
10	Fe	4d	15	Fe	2c	2.53	.
10	Fe	4d	16	Fe	2c	2.53	.
10	Fe	4d	17	Fe	2c	2.54	.
10	Fe	4d	18	Fe	2c	2.54	.
11	Fe	4d	12	Fe	4d	2.75	.
11	Fe	4d	13	Fe	4d	2.75	.
11	Fe	4d	14	Fe	1a	2.68	.
11	Fe	4d	15	Fe	2c	2.53	.
11	Fe	4d	16	Fe	2c	2.53	.
11	Fe	4d	17	Fe	2c	2.54	.
11	Fe	4d	18	Fe	2c	2.54	.
12	Fe	4d	13	Fe	4d	3.89	.
12	Fe	4d	14	Fe	1a	2.68	.
12	Fe	4d	15	Fe	2c	2.53	.
12	Fe	4d	16	Fe	2c	2.53	.
12	Fe	4d	17	Fe	2c	2.54	.
12	Fe	4d	18	Fe	2c	2.54	.
13	Fe	4d	14	Fe	1a	2.68	.
13	Fe	4d	15	Fe	2c	2.53	.
13	Fe	4d	16	Fe	2c	2.53	.
13	Fe	4d	17	Fe	2c	2.54	.
13	Fe	4d	18	Fe	2c	2.54	.
14	Fe	1a	15	Fe	2c	2.84	.
14	Fe	1a	16	Fe	2c	2.84	.
14	Fe	1a	17	Fe	2c	4.00	.
14	Fe	1a	18	Fe	2c	4.00	.
15	Fe	2c	16	Fe	2c	3.99	.
15	Fe	2c	17	Fe	2c	3.13	.
15	Fe	2c	18	Fe	2c	5.07	.
16	Fe	2c	17	Fe	2c	5.07	.
16	Fe	2c	18	Fe	2c	3.13	.
17	Fe	2c	18	Fe	2c	3.99	.

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) = (12, 12, 10) 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:

Fe13Co3N2

ID:

MMD-480

Explore database:

Compounds with the same formula: Fe13Co3N2 (2 entries found)

Compounds with the same elements: Fe-Co-N (272 entries found)

Space group:

Crystal system

tetragonal

Space group number

99

Hermann-Mauguin

P4mm

Hall

P 4 -2

Point group

4mm

Structure data:

Normalized formula

Fe13Co3N2

The number of formula units per unit cell

1

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

10

Structure search

AGA search

Lattice parameters:

a (Å)

5.6410

b (Å)

5.6410

c (Å)

6.2540

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

199.008

Density (g/cm3)

7.767

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-21.6 meV/atom

Formation energy above hull

41.9 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Fe13Co3N2

2 entries found

Compounds with the same elements: Fe-Co-N

272 entries found

Binary compounds in Fe-Co system

11 entries found

Binary compounds in Fe-N system

38 entries found

Binary compounds in Co-N system

183 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

35.68 μB/cell

Averaged magnetic moment

1.98 μB/atom

Magnetic polarization, Js = μ0Ms

2.09 T (= 1663.2 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

1.14 MJ/m3 (= 1.41 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.57

Fe₁₃Co₃N₂

Compounds with the same formula: Fe₁₃Co₃N₂ (2 entries found)

Fe₁₃Co₃N₂

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Fe₁₃Co₃N₂

35.68 μ_B/cell

1.98 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

2.09 T (= 1663.2 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

1.14 MJ/m³ (= 1.41 meV/cell)