NovoMag Database

Material:

ZrCo₇N₂

ID:

MMD-687

Explore database:

Compounds with the same formula: ZrCo₇N₂ (3 entries found)

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

Space group:

Crystal system	orthorhombic
Space group number	26
Hermann-Mauguin	Pmc2_1
Hall	P 2c -2
Point group	mm2

Structure data:

Normalized formula	ZrCo₇N₂
The number of formula units per unit cell	2
The total number of atoms per unit cell	20
The number of inequivalent sites per unit cell	10
Structure search	AGA search

Lattice parameters:

a (Å)	4.0700
b (Å)	12.5140
c (Å)	4.4460
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	226.444
Density (g/cm³)	7.799

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-202.0 meV/atom
Formation energy above hull	197.5 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: ZrCo₇N₂	3 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	21.67 μ_B/cell
Averaged magnetic moment	1.08 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.12 T (= 891.3 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	-0.63 MJ/m³ (= -0.89 meV/cell)
Magnetic anisotropy constant, K^b-c	-0.85 MJ/m³ (= -1.20 meV/cell)
Magnetic anisotropy constant, K^b-a	-0.22 MJ/m³ (= -0.31 meV/cell)
Magnetic easy axis	a
Magnetic hardness parameter, κ	0.80

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	2b	0.500000	0.367050	0.517940	0.07	.	.
2	N	2b	0.500000	0.632950	0.017940	0.07	.	.
3	N	2a	0.000000	0.412010	0.038850	0.04	.	.
4	N	2a	0.000000	0.587990	0.538850	0.04	.	.
5	Co	2b	0.500000	0.152080	0.165830	1.65	.	.
6	Co	2b	0.500000	0.847920	0.665830	1.65	.	.
7	Co	2a	0.000000	0.854100	0.002180	1.68	.	.
8	Co	2a	0.000000	0.145900	0.502180	1.68	.	.
9	Co	2a	0.000000	0.749450	0.510620	1.50	.	.
10	Co	2a	0.000000	0.250550	0.010620	1.50	.	.
11	Co	2b	0.500000	0.234390	0.671190	1.42	.	.
12	Co	2b	0.500000	0.765610	0.171190	1.42	.	.
13	Co	2a	0.000000	0.051190	0.997470	1.58	.	.
14	Co	2a	0.000000	0.948810	0.497470	1.58	.	.
15	Co	2b	0.500000	0.043680	0.675880	1.58	.	.
16	Co	2b	0.500000	0.956320	0.175880	1.58	.	.
17	Co	2b	0.500000	0.633220	0.591610	1.08	.	.
18	Co	2b	0.500000	0.366780	0.091610	1.08	.	.
19	Zr	2a	0.000000	0.589040	0.039890	-0.02	.	.
20	Zr	2a	0.000000	0.410960	0.539890	-0.02	.	.

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	2b	2	N	2b	4.00	.
1	N	2b	3	N	2a	3.00	.
1	N	2b	4	N	2a	3.43	.
1	N	2b	5	Co	2b	3.11	.
1	N	2b	6	Co	2b	6.05	.
1	N	2b	7	Co	2a	6.78	.
1	N	2b	8	Co	2a	3.44	.
1	N	2b	9	Co	2a	5.20	.
1	N	2b	10	Co	2a	3.33	.
1	N	2b	11	Co	2b	1.79	.
1	N	2b	12	Co	2b	5.22	.
1	N	2b	13	Co	2a	4.93	.
1	N	2b	14	Co	2a	5.62	.
1	N	2b	15	Co	2b	4.11	.
1	N	2b	16	Co	2b	5.36	.
1	N	2b	17	Co	2b	3.35	.
1	N	2b	18	Co	2b	1.90	.
1	N	2b	19	Zr	2a	4.05	.
1	N	2b	20	Zr	2a	2.11	.
2	N	2b	3	N	2a	3.43	.
2	N	2b	4	N	2a	3.00	.
2	N	2b	5	Co	2b	6.05	.
2	N	2b	6	Co	2b	3.11	.
2	N	2b	7	Co	2a	3.44	.
2	N	2b	8	Co	2a	6.78	.
2	N	2b	9	Co	2a	3.33	.
2	N	2b	10	Co	2a	5.20	.
2	N	2b	11	Co	2b	5.22	.
2	N	2b	12	Co	2b	1.79	.
2	N	2b	13	Co	2a	5.62	.
2	N	2b	14	Co	2a	4.93	.
2	N	2b	15	Co	2b	5.36	.
2	N	2b	16	Co	2b	4.11	.
2	N	2b	17	Co	2b	1.90	.
2	N	2b	18	Co	2b	3.35	.
2	N	2b	19	Zr	2a	2.11	.
2	N	2b	20	Zr	2a	4.05	.
3	N	2a	4	N	2a	3.13	.
3	N	2a	5	Co	2b	3.88	.
3	N	2a	6	Co	2b	6.05	.
3	N	2a	7	Co	2a	5.53	.
3	N	2a	8	Co	2a	3.92	.
3	N	2a	9	Co	2a	4.71	.
3	N	2a	10	Co	2a	2.02	.
3	N	2a	11	Co	2b	3.43	.
3	N	2a	12	Co	2b	4.91	.
3	N	2a	13	Co	2a	4.52	.
3	N	2a	14	Co	2a	6.14	.
3	N	2a	15	Co	2b	5.29	.
3	N	2a	16	Co	2b	6.09	.
3	N	2a	17	Co	2b	3.97	.
3	N	2a	18	Co	2b	2.13	.
3	N	2a	19	Zr	2a	2.22	.
3	N	2a	20	Zr	2a	2.22	.
4	N	2a	5	Co	2b	6.05	.
4	N	2a	6	Co	2b	3.88	.
4	N	2a	7	Co	2a	3.92	.
4	N	2a	8	Co	2a	5.53	.
4	N	2a	9	Co	2a	2.02	.
4	N	2a	10	Co	2a	4.71	.
4	N	2a	11	Co	2b	4.91	.
4	N	2a	12	Co	2b	3.43	.
4	N	2a	13	Co	2a	6.14	.
4	N	2a	14	Co	2a	4.52	.
4	N	2a	15	Co	2b	6.09	.
4	N	2a	16	Co	2b	5.29	.
4	N	2a	17	Co	2b	2.13	.
4	N	2a	18	Co	2b	3.97	.
4	N	2a	19	Zr	2a	2.22	.
4	N	2a	20	Zr	2a	2.22	.
5	Co	2b	6	Co	2b	4.41	.
5	Co	2b	7	Co	2a	4.31	.
5	Co	2b	8	Co	2a	2.53	.
5	Co	2b	9	Co	2a	5.65	.
5	Co	2b	10	Co	2a	2.48	.
5	Co	2b	11	Co	2b	2.43	.
5	Co	2b	12	Co	2b	4.84	.
5	Co	2b	13	Co	2a	2.51	.
5	Co	2b	14	Co	2a	3.58	.
5	Co	2b	15	Co	2b	2.57	.
5	Co	2b	16	Co	2b	2.45	.
5	Co	2b	17	Co	2b	6.31	.
5	Co	2b	18	Co	2b	2.71	.
5	Co	2b	19	Zr	2a	5.86	.
5	Co	2b	20	Zr	2a	4.17	.
6	Co	2b	7	Co	2a	2.53	.
6	Co	2b	8	Co	2a	4.31	.
6	Co	2b	9	Co	2a	2.48	.
6	Co	2b	10	Co	2a	5.65	.
6	Co	2b	11	Co	2b	4.84	.
6	Co	2b	12	Co	2b	2.43	.
6	Co	2b	13	Co	2a	3.58	.
6	Co	2b	14	Co	2a	2.51	.
6	Co	2b	15	Co	2b	2.45	.
6	Co	2b	16	Co	2b	2.57	.
6	Co	2b	17	Co	2b	2.71	.
6	Co	2b	18	Co	2b	6.31	.
6	Co	2b	19	Zr	2a	4.17	.
6	Co	2b	20	Zr	2a	5.86	.
7	Co	2a	8	Co	2a	4.28	.
7	Co	2a	9	Co	2a	2.55	.
7	Co	2a	10	Co	2a	4.96	.
7	Co	2a	11	Co	2b	5.38	.
7	Co	2a	12	Co	2b	2.44	.
7	Co	2a	13	Co	2a	2.47	.
7	Co	2a	14	Co	2a	2.50	.
7	Co	2a	15	Co	2b	3.45	.
7	Co	2a	16	Co	2b	2.52	.
7	Co	2a	17	Co	2b	3.89	.
7	Co	2a	18	Co	2b	6.44	.
7	Co	2a	19	Zr	2a	3.32	.
7	Co	2a	20	Zr	2a	5.91	.
8	Co	2a	9	Co	2a	4.96	.
8	Co	2a	10	Co	2a	2.55	.
8	Co	2a	11	Co	2b	2.44	.
8	Co	2a	12	Co	2b	5.38	.
8	Co	2a	13	Co	2a	2.50	.
8	Co	2a	14	Co	2a	2.47	.
8	Co	2a	15	Co	2b	2.52	.
8	Co	2a	16	Co	2b	3.45	.
8	Co	2a	17	Co	2b	6.44	.
8	Co	2a	18	Co	2b	3.89	.
8	Co	2a	19	Zr	2a	5.91	.
8	Co	2a	20	Zr	2a	3.32	.
9	Co	2a	10	Co	2a	6.63	.
9	Co	2a	11	Co	2b	6.44	.
9	Co	2a	12	Co	2b	2.54	.
9	Co	2a	13	Co	2a	4.35	.
9	Co	2a	14	Co	2a	2.50	.
9	Co	2a	15	Co	2b	4.27	.
9	Co	2a	16	Co	2b	3.61	.
9	Co	2a	17	Co	2b	2.53	.
9	Co	2a	18	Co	2b	5.53	.
9	Co	2a	19	Zr	2a	2.90	.
9	Co	2a	20	Zr	2a	4.24	.
10	Co	2a	11	Co	2b	2.54	.
10	Co	2a	12	Co	2b	6.44	.
10	Co	2a	13	Co	2a	2.50	.
10	Co	2a	14	Co	2a	4.35	.
10	Co	2a	15	Co	2b	3.61	.
10	Co	2a	16	Co	2b	4.27	.
10	Co	2a	17	Co	2b	5.53	.
10	Co	2a	18	Co	2b	2.53	.
10	Co	2a	19	Zr	2a	4.24	.
10	Co	2a	20	Zr	2a	2.90	.
11	Co	2b	12	Co	2b	6.27	.
11	Co	2b	13	Co	2a	3.39	.
11	Co	2b	14	Co	2a	4.18	.
11	Co	2b	15	Co	2b	2.39	.
11	Co	2b	16	Co	2b	4.12	.
11	Co	2b	17	Co	2b	5.00	.
11	Co	2b	18	Co	2b	2.50	.
11	Co	2b	19	Zr	2a	5.15	.
11	Co	2b	20	Zr	2a	3.06	.
12	Co	2b	13	Co	2a	4.18	.
12	Co	2b	14	Co	2a	3.39	.
12	Co	2b	15	Co	2b	4.12	.
12	Co	2b	16	Co	2b	2.39	.
12	Co	2b	17	Co	2b	2.50	.
12	Co	2b	18	Co	2b	5.00	.
12	Co	2b	19	Zr	2a	3.06	.
12	Co	2b	20	Zr	2a	5.15	.
13	Co	2a	14	Co	2a	2.57	.
13	Co	2a	15	Co	2b	2.49	.
13	Co	2a	16	Co	2b	2.49	.
13	Co	2a	17	Co	2b	5.90	.
13	Co	2a	18	Co	2b	4.46	.
13	Co	2a	19	Zr	2a	5.79	.
13	Co	2a	20	Zr	2a	4.94	.
14	Co	2a	15	Co	2b	2.49	.
14	Co	2a	16	Co	2b	2.49	.
14	Co	2a	17	Co	2b	4.46	.
14	Co	2a	18	Co	2b	5.90	.
14	Co	2a	19	Zr	2a	4.94	.
14	Co	2a	20	Zr	2a	5.79	.
15	Co	2b	16	Co	2b	2.48	.
15	Co	2b	17	Co	2b	5.15	.
15	Co	2b	18	Co	2b	4.45	.
15	Co	2b	19	Zr	2a	6.26	.
15	Co	2b	20	Zr	2a	5.06	.
16	Co	2b	17	Co	2b	4.45	.
16	Co	2b	18	Co	2b	5.15	.
16	Co	2b	19	Zr	2a	5.06	.
16	Co	2b	20	Zr	2a	6.26	.
17	Co	2b	18	Co	2b	4.01	.
17	Co	2b	19	Zr	2a	2.90	.
17	Co	2b	20	Zr	2a	3.45	.
18	Co	2b	19	Zr	2a	3.45	.
18	Co	2b	20	Zr	2a	2.90	.
19	Zr	2a	20	Zr	2a	3.15	.

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, 6, 14) 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:

ZrCo7N2

ID:

MMD-687

Explore database:

Compounds with the same formula: ZrCo7N2 (3 entries found)

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

Space group:

Crystal system

orthorhombic

Space group number

26

Hermann-Mauguin

Pmc2_1

Hall

P 2c -2

Point group

mm2

Structure data:

Normalized formula

ZrCo7N2

The number of formula units per unit cell

2

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

10

Structure search

AGA search

Lattice parameters:

a (Å)

4.0700

b (Å)

12.5140

c (Å)

4.4460

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

226.444

Density (g/cm3)

7.799

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-202.0 meV/atom

Formation energy above hull

197.5 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: ZrCo7N2

3 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

21.67 μB/cell

Averaged magnetic moment

1.08 μB/atom

Magnetic polarization, Js = μ0Ms

1.12 T (= 891.3 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

-0.63 MJ/m3 (= -0.89 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.85 MJ/m3 (= -1.20 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.22 MJ/m3 (= -0.31 meV/cell)

ZrCo₇N₂

Compounds with the same formula: ZrCo₇N₂ (3 entries found)

ZrCo₇N₂

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: ZrCo₇N₂

21.67 μ_B/cell

1.08 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.12 T (= 891.3 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

-0.63 MJ/m³ (= -0.89 meV/cell)

Magnetic anisotropy constant, K^b-c

-0.85 MJ/m³ (= -1.20 meV/cell)

Magnetic anisotropy constant, K^b-a

-0.22 MJ/m³ (= -0.31 meV/cell)