NovoMag Database

Material:

ZrCo₉N₂

ID:

MMD-697

Explore database:

Compounds with the same formula: ZrCo₉N₂ (11 entries found)

Compounds with the same elements: Zr-Co-N (79 entries found)

Space group:

Crystal system	orthorhombic
Space group number	44
Hermann-Mauguin	Imm2
Hall	I 2 -2
Point group	mm2

Structure data:

Normalized formula	ZrCo₉N₂
The number of formula units per unit cell	2
The total number of atoms per unit cell	24
The number of inequivalent sites per unit cell	12
Structure search	AGA search

Lattice parameters:

a (Å)	3.5600
b (Å)	3.5120
c (Å)	21.7870
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	272.397
Density (g/cm³)	7.920

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-118.8 meV/atom
Formation energy above hull	181.6 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: ZrCo₉N₂	11 entries found
Compounds with the same elements: Zr-Co-N	79 entries found
Binary compounds in Zr-Co system	42 entries found
Binary compounds in Zr-N system	17 entries found
Binary compounds in Co-N system	183 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	24.40 μ_B/cell
Averaged magnetic moment	1.02 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.04 T (= 827.6 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	0.18 MJ/m³ (= 0.30 meV/cell)
Magnetic anisotropy constant, K^b-c	-0.03 MJ/m³ (= -0.06 meV/cell)
Magnetic anisotropy constant, K^b-a	-0.21 MJ/m³ (= -0.36 meV/cell)
Magnetic easy axis	c
Magnetic hardness parameter, κ	0.46

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	2a	0.000000	0.000000	0.995460	0.01	.	.
2	N	2a	0.500000	0.500000	0.495460	0.01	.	.
3	N	2a	0.000000	0.000000	0.625690	0.06	.	.
4	N	2a	0.500000	0.500000	0.125690	0.06	.	.
5	Co	2b	0.000000	0.500000	0.794190	1.56	.	.
6	Co	2b	0.500000	0.000000	0.294190	1.56	.	.
7	Co	2b	0.000000	0.500000	0.293630	1.62	.	.
8	Co	2b	0.500000	0.000000	0.793630	1.62	.	.
9	Co	2a	0.000000	0.000000	0.376390	1.73	.	.
10	Co	2a	0.500000	0.500000	0.876390	1.73	.	.
11	Co	2b	0.000000	0.500000	0.632340	0.80	.	.
12	Co	2b	0.500000	0.000000	0.132340	0.80	.	.
13	Co	2b	0.000000	0.500000	0.953040	0.58	.	.
14	Co	2b	0.500000	0.000000	0.453040	0.58	.	.
15	Co	2a	0.000000	0.000000	0.714500	1.47	.	.
16	Co	2a	0.500000	0.500000	0.214500	1.47	.	.
17	Co	2a	0.000000	0.000000	0.873760	1.61	.	.
18	Co	2a	0.500000	0.500000	0.373760	1.61	.	.
19	Co	2b	0.000000	0.500000	0.465060	0.75	.	.
20	Co	2b	0.500000	0.000000	0.965060	0.75	.	.
21	Co	2a	0.000000	0.000000	0.216420	1.71	.	.
22	Co	2a	0.500000	0.500000	0.716420	1.71	.	.
23	Zr	2b	0.000000	0.500000	0.068730	-0.03	.	.
24	Zr	2b	0.500000	0.000000	0.568730	-0.03	.	.

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	2a	2	N	2a	11.18	.
1	N	2a	3	N	2a	8.06	.
1	N	2a	4	N	2a	3.78	.
1	N	2a	5	Co	2b	4.72	.
1	N	2a	6	Co	2b	6.75	.
1	N	2a	7	Co	2b	6.73	.
1	N	2a	8	Co	2b	4.74	.
1	N	2a	9	Co	2a	8.30	.
1	N	2a	10	Co	2a	3.60	.
1	N	2a	11	Co	2b	8.10	.
1	N	2a	12	Co	2b	3.47	.
1	N	2a	13	Co	2b	1.98	.
1	N	2a	14	Co	2b	10.13	.
1	N	2a	15	Co	2a	6.12	.
1	N	2a	16	Co	2a	5.39	.
1	N	2a	17	Co	2a	2.65	.
1	N	2a	18	Co	2a	8.61	.
1	N	2a	19	Co	2b	10.38	.
1	N	2a	20	Co	2b	1.90	.
1	N	2a	21	Co	2a	4.81	.
1	N	2a	22	Co	2a	6.57	.
1	N	2a	23	Zr	2b	2.37	.
1	N	2a	24	Zr	2b	9.47	.
2	N	2a	3	N	2a	3.78	.
2	N	2a	4	N	2a	8.06	.
2	N	2a	5	Co	2b	6.75	.
2	N	2a	6	Co	2b	4.72	.
2	N	2a	7	Co	2b	4.74	.
2	N	2a	8	Co	2b	6.73	.
2	N	2a	9	Co	2a	3.60	.
2	N	2a	10	Co	2a	8.30	.
2	N	2a	11	Co	2b	3.47	.
2	N	2a	12	Co	2b	8.10	.
2	N	2a	13	Co	2b	10.13	.
2	N	2a	14	Co	2b	1.98	.
2	N	2a	15	Co	2a	5.39	.
2	N	2a	16	Co	2a	6.12	.
2	N	2a	17	Co	2a	8.61	.
2	N	2a	18	Co	2a	2.65	.
2	N	2a	19	Co	2b	1.90	.
2	N	2a	20	Co	2b	10.38	.
2	N	2a	21	Co	2a	6.57	.
2	N	2a	22	Co	2a	4.81	.
2	N	2a	23	Zr	2b	9.47	.
2	N	2a	24	Zr	2b	2.37	.
3	N	2a	4	N	2a	11.18	.
3	N	2a	5	Co	2b	4.07	.
3	N	2a	6	Co	2b	7.44	.
3	N	2a	7	Co	2b	7.44	.
3	N	2a	8	Co	2b	4.07	.
3	N	2a	9	Co	2a	5.43	.
3	N	2a	10	Co	2a	6.01	.
3	N	2a	11	Co	2b	1.76	.
3	N	2a	12	Co	2b	10.90	.
3	N	2a	13	Co	2b	7.34	.
3	N	2a	14	Co	2b	4.16	.
3	N	2a	15	Co	2a	1.93	.
3	N	2a	16	Co	2a	9.30	.
3	N	2a	17	Co	2a	5.40	.
3	N	2a	18	Co	2a	6.03	.
3	N	2a	19	Co	2b	3.92	.
3	N	2a	20	Co	2b	7.61	.
3	N	2a	21	Co	2a	8.92	.
3	N	2a	22	Co	2a	3.19	.
3	N	2a	23	Zr	2b	9.81	.
3	N	2a	24	Zr	2b	2.17	.
4	N	2a	5	Co	2b	7.44	.
4	N	2a	6	Co	2b	4.07	.
4	N	2a	7	Co	2b	4.07	.
4	N	2a	8	Co	2b	7.44	.
4	N	2a	9	Co	2a	6.01	.
4	N	2a	10	Co	2a	5.43	.
4	N	2a	11	Co	2b	10.90	.
4	N	2a	12	Co	2b	1.76	.
4	N	2a	13	Co	2b	4.16	.
4	N	2a	14	Co	2b	7.34	.
4	N	2a	15	Co	2a	9.30	.
4	N	2a	16	Co	2a	1.93	.
4	N	2a	17	Co	2a	6.03	.
4	N	2a	18	Co	2a	5.40	.
4	N	2a	19	Co	2b	7.61	.
4	N	2a	20	Co	2b	3.92	.
4	N	2a	21	Co	2a	3.19	.
4	N	2a	22	Co	2a	8.92	.
4	N	2a	23	Zr	2b	2.17	.
4	N	2a	24	Zr	2b	9.81	.
5	Co	2b	6	Co	2b	11.18	.
5	Co	2b	7	Co	2b	10.88	.
5	Co	2b	8	Co	2b	2.50	.
5	Co	2b	9	Co	2a	9.27	.
5	Co	2b	10	Co	2a	2.53	.
5	Co	2b	11	Co	2b	3.53	.
5	Co	2b	12	Co	2b	7.78	.
5	Co	2b	13	Co	2b	3.46	.
5	Co	2b	14	Co	2b	7.84	.
5	Co	2b	15	Co	2a	2.47	.
5	Co	2b	16	Co	2a	9.33	.
5	Co	2b	17	Co	2a	2.47	.
5	Co	2b	18	Co	2a	9.33	.
5	Co	2b	19	Co	2b	7.17	.
5	Co	2b	20	Co	2b	4.48	.
5	Co	2b	21	Co	2a	9.37	.
5	Co	2b	22	Co	2a	2.46	.
5	Co	2b	23	Zr	2b	5.98	.
5	Co	2b	24	Zr	2b	5.51	.
6	Co	2b	7	Co	2b	2.50	.
6	Co	2b	8	Co	2b	10.88	.
6	Co	2b	9	Co	2a	2.53	.
6	Co	2b	10	Co	2a	9.27	.
6	Co	2b	11	Co	2b	7.78	.
6	Co	2b	12	Co	2b	3.53	.
6	Co	2b	13	Co	2b	7.84	.
6	Co	2b	14	Co	2b	3.46	.
6	Co	2b	15	Co	2a	9.33	.
6	Co	2b	16	Co	2a	2.47	.
6	Co	2b	17	Co	2a	9.33	.
6	Co	2b	18	Co	2a	2.47	.
6	Co	2b	19	Co	2b	4.48	.
6	Co	2b	20	Co	2b	7.17	.
6	Co	2b	21	Co	2a	2.46	.
6	Co	2b	22	Co	2a	9.37	.
6	Co	2b	23	Zr	2b	5.51	.
6	Co	2b	24	Zr	2b	5.98	.
7	Co	2b	8	Co	2b	11.18	.
7	Co	2b	9	Co	2a	2.52	.
7	Co	2b	10	Co	2a	9.26	.
7	Co	2b	11	Co	2b	7.38	.
7	Co	2b	12	Co	2b	4.31	.
7	Co	2b	13	Co	2b	7.42	.
7	Co	2b	14	Co	2b	4.28	.
7	Co	2b	15	Co	2a	9.34	.
7	Co	2b	16	Co	2a	2.48	.
7	Co	2b	17	Co	2a	9.31	.
7	Co	2b	18	Co	2a	2.49	.
7	Co	2b	19	Co	2b	3.73	.
7	Co	2b	20	Co	2b	7.58	.
7	Co	2b	21	Co	2a	2.43	.
7	Co	2b	22	Co	2a	9.38	.
7	Co	2b	23	Zr	2b	4.90	.
7	Co	2b	24	Zr	2b	6.49	.
8	Co	2b	9	Co	2a	9.26	.
8	Co	2b	10	Co	2a	2.52	.
8	Co	2b	11	Co	2b	4.31	.
8	Co	2b	12	Co	2b	7.38	.
8	Co	2b	13	Co	2b	4.28	.
8	Co	2b	14	Co	2b	7.42	.
8	Co	2b	15	Co	2a	2.48	.
8	Co	2b	16	Co	2a	9.34	.
8	Co	2b	17	Co	2a	2.49	.
8	Co	2b	18	Co	2a	9.31	.
8	Co	2b	19	Co	2b	7.58	.
8	Co	2b	20	Co	2b	3.73	.
8	Co	2b	21	Co	2a	9.38	.
8	Co	2b	22	Co	2a	2.43	.
8	Co	2b	23	Zr	2b	6.49	.
8	Co	2b	24	Zr	2b	4.90	.
9	Co	2a	10	Co	2a	11.18	.
9	Co	2a	11	Co	2b	5.85	.
9	Co	2a	12	Co	2b	5.61	.
9	Co	2a	13	Co	2b	9.39	.
9	Co	2a	14	Co	2b	2.44	.
9	Co	2a	15	Co	2a	7.37	.
9	Co	2a	16	Co	2a	4.32	.
9	Co	2a	17	Co	2a	10.84	.
9	Co	2a	18	Co	2a	2.50	.
9	Co	2a	19	Co	2b	2.61	.
9	Co	2a	20	Co	2b	9.14	.
9	Co	2a	21	Co	2a	3.49	.
9	Co	2a	22	Co	2a	7.82	.
9	Co	2a	23	Zr	2b	6.93	.
9	Co	2a	24	Zr	2b	4.55	.
10	Co	2a	11	Co	2b	5.61	.
10	Co	2a	12	Co	2b	5.85	.
10	Co	2a	13	Co	2b	2.44	.
10	Co	2a	14	Co	2b	9.39	.
10	Co	2a	15	Co	2a	4.32	.
10	Co	2a	16	Co	2a	7.37	.
10	Co	2a	17	Co	2a	2.50	.
10	Co	2a	18	Co	2a	10.84	.
10	Co	2a	19	Co	2b	9.14	.
10	Co	2a	20	Co	2b	2.61	.
10	Co	2a	21	Co	2a	7.82	.
10	Co	2a	22	Co	2a	3.49	.
10	Co	2a	23	Zr	2b	4.55	.
10	Co	2a	24	Zr	2b	6.93	.
11	Co	2b	12	Co	2b	11.18	.
11	Co	2b	13	Co	2b	6.99	.
11	Co	2b	14	Co	2b	4.64	.
11	Co	2b	15	Co	2a	2.51	.
11	Co	2b	16	Co	2a	9.28	.
11	Co	2b	17	Co	2a	5.55	.
11	Co	2b	18	Co	2a	5.91	.
11	Co	2b	19	Co	2b	3.64	.
11	Co	2b	20	Co	2b	7.67	.
11	Co	2b	21	Co	2a	9.23	.
11	Co	2b	22	Co	2a	2.55	.
11	Co	2b	23	Zr	2b	9.51	.
11	Co	2b	24	Zr	2b	2.86	.
12	Co	2b	13	Co	2b	4.64	.
12	Co	2b	14	Co	2b	6.99	.
12	Co	2b	15	Co	2a	9.28	.
12	Co	2b	16	Co	2a	2.51	.
12	Co	2b	17	Co	2a	5.91	.
12	Co	2b	18	Co	2a	5.55	.
12	Co	2b	19	Co	2b	7.67	.
12	Co	2b	20	Co	2b	3.64	.
12	Co	2b	21	Co	2a	2.55	.
12	Co	2b	22	Co	2a	9.23	.
12	Co	2b	23	Zr	2b	2.86	.
12	Co	2b	24	Zr	2b	9.51	.
13	Co	2b	14	Co	2b	11.18	.
13	Co	2b	15	Co	2a	5.49	.
13	Co	2b	16	Co	2a	5.97	.
13	Co	2b	17	Co	2a	2.46	.
13	Co	2b	18	Co	2a	9.34	.
13	Co	2b	19	Co	2b	10.63	.
13	Co	2b	20	Co	2b	2.51	.
13	Co	2b	21	Co	2a	6.00	.
13	Co	2b	22	Co	2a	5.45	.
13	Co	2b	23	Zr	2b	2.52	.
13	Co	2b	24	Zr	2b	8.74	.
14	Co	2b	15	Co	2a	5.97	.
14	Co	2b	16	Co	2a	5.49	.
14	Co	2b	17	Co	2a	9.34	.
14	Co	2b	18	Co	2a	2.46	.
14	Co	2b	19	Co	2b	2.51	.
14	Co	2b	20	Co	2b	10.63	.
14	Co	2b	21	Co	2a	5.45	.
14	Co	2b	22	Co	2a	6.00	.
14	Co	2b	23	Zr	2b	8.74	.
14	Co	2b	24	Zr	2b	2.52	.
15	Co	2a	16	Co	2a	11.18	.
15	Co	2a	17	Co	2a	3.47	.
15	Co	2a	18	Co	2a	7.83	.
15	Co	2a	19	Co	2b	5.71	.
15	Co	2a	20	Co	2b	5.74	.
15	Co	2a	21	Co	2a	10.85	.
15	Co	2a	22	Co	2a	2.50	.
15	Co	2a	23	Zr	2b	7.91	.
15	Co	2a	24	Zr	2b	3.64	.
16	Co	2a	17	Co	2a	7.83	.
16	Co	2a	18	Co	2a	3.47	.
16	Co	2a	19	Co	2b	5.74	.
16	Co	2a	20	Co	2b	5.71	.
16	Co	2a	21	Co	2a	2.50	.
16	Co	2a	22	Co	2a	10.85	.
16	Co	2a	23	Zr	2b	3.64	.
16	Co	2a	24	Zr	2b	7.91	.
17	Co	2a	18	Co	2a	11.18	.
17	Co	2a	19	Co	2b	9.08	.
17	Co	2a	20	Co	2b	2.67	.
17	Co	2a	21	Co	2a	7.47	.
17	Co	2a	22	Co	2a	4.24	.
17	Co	2a	23	Zr	2b	4.60	.
17	Co	2a	24	Zr	2b	6.88	.
18	Co	2a	19	Co	2b	2.67	.
18	Co	2a	20	Co	2b	9.08	.
18	Co	2a	21	Co	2a	4.24	.
18	Co	2a	22	Co	2a	7.47	.
18	Co	2a	23	Zr	2b	6.88	.
18	Co	2a	24	Zr	2b	4.60	.
19	Co	2b	20	Co	2b	11.18	.
19	Co	2b	21	Co	2a	5.69	.
19	Co	2b	22	Co	2a	5.76	.
19	Co	2b	23	Zr	2b	8.63	.
19	Co	2b	24	Zr	2b	3.37	.
20	Co	2b	21	Co	2a	5.76	.
20	Co	2b	22	Co	2a	5.69	.
20	Co	2b	23	Zr	2b	3.37	.
20	Co	2b	24	Zr	2b	8.63	.
21	Co	2a	22	Co	2a	11.18	.
21	Co	2a	23	Zr	2b	3.67	.
21	Co	2a	24	Zr	2b	7.88	.
22	Co	2a	23	Zr	2b	7.88	.
22	Co	2a	24	Zr	2b	3.67	.
23	Zr	2b	24	Zr	2b	11.18	.

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, 16, 2) 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:

ZrCo9N2

ID:

MMD-697

Explore database:

Compounds with the same formula: ZrCo9N2 (11 entries found)

Compounds with the same elements: Zr-Co-N (79 entries found)

Space group:

Crystal system

orthorhombic

Space group number

44

Hermann-Mauguin

Imm2

Hall

I 2 -2

Point group

mm2

Structure data:

Normalized formula

ZrCo9N2

The number of formula units per unit cell

2

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

12

Structure search

AGA search

Lattice parameters:

a (Å)

3.5600

b (Å)

3.5120

c (Å)

21.7870

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

272.397

Density (g/cm3)

7.920

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-118.8 meV/atom

Formation energy above hull

181.6 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: ZrCo9N2

11 entries found

Compounds with the same elements: Zr-Co-N

79 entries found

Binary compounds in Zr-Co system

42 entries found

Binary compounds in Zr-N system

17 entries found

Binary compounds in Co-N system

183 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

24.40 μB/cell

Averaged magnetic moment

1.02 μB/atom

Magnetic polarization, Js = μ0Ms

1.04 T (= 827.6 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

0.18 MJ/m3 (= 0.30 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.03 MJ/m3 (= -0.06 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.21 MJ/m3 (= -0.36 meV/cell)

ZrCo₉N₂

Compounds with the same formula: ZrCo₉N₂ (11 entries found)

ZrCo₉N₂

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: ZrCo₉N₂

24.40 μ_B/cell

1.02 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.04 T (= 827.6 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

0.18 MJ/m³ (= 0.30 meV/cell)

Magnetic anisotropy constant, K^b-c

-0.03 MJ/m³ (= -0.06 meV/cell)

Magnetic anisotropy constant, K^b-a

-0.21 MJ/m³ (= -0.36 meV/cell)