NovoMag Database

Material:

Zr(Co₄N)₂

ID:

MMD-689

Explore database:

Compounds with the same formula: Zr(Co₄N)₂ (2 entries found)

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

Space group:

Crystal system	tetragonal
Space group number	119
Hermann-Mauguin	I-4m2
Hall	I -4 -2
Point group	-42m

Structure data:

Normalized formula	Zr(Co₄N)₂
The number of formula units per unit cell	2
The total number of atoms per unit cell	22
The number of inequivalent sites per unit cell	6
Structure search	AGA search

Lattice parameters:

a (Å)	3.6525
b (Å)	3.6525
c (Å)	18.9883
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	253.319
Density (g/cm³)	7.744

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-159.3 meV/atom
Formation energy above hull	64.6 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Zr(Co₄N)₂	2 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	24.99 μ_B/cell
Averaged magnetic moment	1.14 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.15 T (= 915.1 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	1.30 MJ/m³ (= 2.06 meV/cell)
Magnetic easy axis	c
Magnetic hardness parameter, κ	1.12

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	4f	0.000000	0.500000	0.936460	0.07	.	.
2	N	4f	0.500000	0.000000	0.063540	0.07	.	.
3	N	4f	0.500000	0.000000	0.436460	0.07	.	.
4	N	4f	0.000000	0.500000	0.563540	0.07	.	.
5	Co	4f	0.000000	0.500000	0.162950	1.77	.	.
6	Co	4f	0.500000	0.000000	0.837050	1.77	.	.
7	Co	4f	0.500000	0.000000	0.662950	1.77	.	.
8	Co	4f	0.000000	0.500000	0.337050	1.77	.	.
9	Co	4e	0.000000	0.000000	0.248820	1.69	.	.
10	Co	4e	0.000000	0.000000	0.751180	1.69	.	.
11	Co	4e	0.500000	0.500000	0.748820	1.69	.	.
12	Co	4e	0.500000	0.500000	0.251180	1.69	.	.
13	Co	4e	0.000000	0.000000	0.572210	1.12	.	.
14	Co	4e	0.000000	0.000000	0.427790	1.12	.	.
15	Co	4e	0.500000	0.500000	0.072210	1.12	.	.
16	Co	4e	0.500000	0.500000	0.927790	1.12	.	.
17	Co	4f	0.000000	0.500000	0.836490	1.50	.	.
18	Co	4f	0.500000	0.000000	0.163510	1.50	.	.
19	Co	4f	0.500000	0.000000	0.336490	1.50	.	.
20	Co	4f	0.000000	0.500000	0.663510	1.50	.	.
21	Zr	2a	0.000000	0.000000	0.000000	-0.01	.	.
22	Zr	2a	0.500000	0.500000	0.500000	-0.01	.	.

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	4f	2	N	4f	3.53	.
1	N	4f	3	N	4f	9.84	.
1	N	4f	4	N	4f	7.08	.
1	N	4f	5	Co	4f	4.30	.
1	N	4f	6	Co	4f	3.20	.
1	N	4f	7	Co	4f	5.80	.
1	N	4f	8	Co	4f	7.61	.
1	N	4f	9	Co	4e	6.21	.
1	N	4f	10	Co	4e	3.96	.
1	N	4f	11	Co	4e	4.00	.
1	N	4f	12	Co	4e	6.25	.
1	N	4f	13	Co	4e	7.15	.
1	N	4f	14	Co	4e	9.51	.
1	N	4f	15	Co	4e	3.16	.
1	N	4f	16	Co	4e	1.83	.
1	N	4f	17	Co	4f	1.90	.
1	N	4f	18	Co	4f	5.03	.
1	N	4f	19	Co	4f	8.02	.
1	N	4f	20	Co	4f	5.18	.
1	N	4f	21	Zr	2a	2.19	.
1	N	4f	22	Zr	2a	8.49	.
2	N	4f	3	N	4f	7.08	.
2	N	4f	4	N	4f	9.84	.
2	N	4f	5	Co	4f	3.20	.
2	N	4f	6	Co	4f	4.30	.
2	N	4f	7	Co	4f	7.61	.
2	N	4f	8	Co	4f	5.80	.
2	N	4f	9	Co	4e	3.96	.
2	N	4f	10	Co	4e	6.21	.
2	N	4f	11	Co	4e	6.25	.
2	N	4f	12	Co	4e	4.00	.
2	N	4f	13	Co	4e	9.51	.
2	N	4f	14	Co	4e	7.15	.
2	N	4f	15	Co	4e	1.83	.
2	N	4f	16	Co	4e	3.16	.
2	N	4f	17	Co	4f	5.03	.
2	N	4f	18	Co	4f	1.90	.
2	N	4f	19	Co	4f	5.18	.
2	N	4f	20	Co	4f	8.02	.
2	N	4f	21	Zr	2a	2.19	.
2	N	4f	22	Zr	2a	8.49	.
3	N	4f	4	N	4f	3.53	.
3	N	4f	5	Co	4f	5.80	.
3	N	4f	6	Co	4f	7.61	.
3	N	4f	7	Co	4f	4.30	.
3	N	4f	8	Co	4f	3.20	.
3	N	4f	9	Co	4e	4.00	.
3	N	4f	10	Co	4e	6.25	.
3	N	4f	11	Co	4e	6.21	.
3	N	4f	12	Co	4e	3.96	.
3	N	4f	13	Co	4e	3.16	.
3	N	4f	14	Co	4e	1.83	.
3	N	4f	15	Co	4e	7.15	.
3	N	4f	16	Co	4e	9.51	.
3	N	4f	17	Co	4f	8.02	.
3	N	4f	18	Co	4f	5.18	.
3	N	4f	19	Co	4f	1.90	.
3	N	4f	20	Co	4f	5.03	.
3	N	4f	21	Zr	2a	8.49	.
3	N	4f	22	Zr	2a	2.19	.
4	N	4f	5	Co	4f	7.61	.
4	N	4f	6	Co	4f	5.80	.
4	N	4f	7	Co	4f	3.20	.
4	N	4f	8	Co	4f	4.30	.
4	N	4f	9	Co	4e	6.25	.
4	N	4f	10	Co	4e	4.00	.
4	N	4f	11	Co	4e	3.96	.
4	N	4f	12	Co	4e	6.21	.
4	N	4f	13	Co	4e	1.83	.
4	N	4f	14	Co	4e	3.16	.
4	N	4f	15	Co	4e	9.51	.
4	N	4f	16	Co	4e	7.15	.
4	N	4f	17	Co	4f	5.18	.
4	N	4f	18	Co	4f	8.02	.
4	N	4f	19	Co	4f	5.03	.
4	N	4f	20	Co	4f	1.90	.
4	N	4f	21	Zr	2a	8.49	.
4	N	4f	22	Zr	2a	2.19	.
5	Co	4f	6	Co	4f	6.71	.
5	Co	4f	7	Co	4f	9.84	.
5	Co	4f	8	Co	4f	3.31	.
5	Co	4f	9	Co	4e	2.45	.
5	Co	4f	10	Co	4e	8.03	.
5	Co	4f	11	Co	4e	8.07	.
5	Co	4f	12	Co	4e	2.48	.
5	Co	4f	13	Co	4e	7.98	.
5	Co	4f	14	Co	4e	5.35	.
5	Co	4f	15	Co	4e	2.51	.
5	Co	4f	16	Co	4e	4.82	.
5	Co	4f	17	Co	4f	6.20	.
5	Co	4f	18	Co	4f	2.58	.
5	Co	4f	19	Co	4f	4.19	.
5	Co	4f	20	Co	4f	9.48	.
5	Co	4f	21	Zr	2a	3.59	.
5	Co	4f	22	Zr	2a	6.66	.
6	Co	4f	7	Co	4f	3.31	.
6	Co	4f	8	Co	4f	9.84	.
6	Co	4f	9	Co	4e	8.03	.
6	Co	4f	10	Co	4e	2.45	.
6	Co	4f	11	Co	4e	2.48	.
6	Co	4f	12	Co	4e	8.07	.
6	Co	4f	13	Co	4e	5.35	.
6	Co	4f	14	Co	4e	7.98	.
6	Co	4f	15	Co	4e	4.82	.
6	Co	4f	16	Co	4e	2.51	.
6	Co	4f	17	Co	4f	2.58	.
6	Co	4f	18	Co	4f	6.20	.
6	Co	4f	19	Co	4f	9.48	.
6	Co	4f	20	Co	4f	4.19	.
6	Co	4f	21	Zr	2a	3.59	.
6	Co	4f	22	Zr	2a	6.66	.
7	Co	4f	8	Co	4f	6.71	.
7	Co	4f	9	Co	4e	8.07	.
7	Co	4f	10	Co	4e	2.48	.
7	Co	4f	11	Co	4e	2.45	.
7	Co	4f	12	Co	4e	8.03	.
7	Co	4f	13	Co	4e	2.51	.
7	Co	4f	14	Co	4e	4.82	.
7	Co	4f	15	Co	4e	7.98	.
7	Co	4f	16	Co	4e	5.35	.
7	Co	4f	17	Co	4f	4.19	.
7	Co	4f	18	Co	4f	9.48	.
7	Co	4f	19	Co	4f	6.20	.
7	Co	4f	20	Co	4f	2.58	.
7	Co	4f	21	Zr	2a	6.66	.
7	Co	4f	22	Zr	2a	3.59	.
8	Co	4f	9	Co	4e	2.48	.
8	Co	4f	10	Co	4e	8.07	.
8	Co	4f	11	Co	4e	8.03	.
8	Co	4f	12	Co	4e	2.45	.
8	Co	4f	13	Co	4e	4.82	.
8	Co	4f	14	Co	4e	2.51	.
8	Co	4f	15	Co	4e	5.35	.
8	Co	4f	16	Co	4e	7.98	.
8	Co	4f	17	Co	4f	9.48	.
8	Co	4f	18	Co	4f	4.19	.
8	Co	4f	19	Co	4f	2.58	.
8	Co	4f	20	Co	4f	6.20	.
8	Co	4f	21	Zr	2a	6.66	.
8	Co	4f	22	Zr	2a	3.59	.
9	Co	4e	10	Co	4e	9.45	.
9	Co	4e	11	Co	4e	9.84	.
9	Co	4e	12	Co	4e	2.58	.
9	Co	4e	13	Co	4e	6.14	.
9	Co	4e	14	Co	4e	3.40	.
9	Co	4e	15	Co	4e	4.23	.
9	Co	4e	16	Co	4e	6.62	.
9	Co	4e	17	Co	4f	8.04	.
9	Co	4e	18	Co	4f	2.44	.
9	Co	4e	19	Co	4f	2.47	.
9	Co	4e	20	Co	4f	8.08	.
9	Co	4e	21	Zr	2a	4.72	.
9	Co	4e	22	Zr	2a	5.42	.
10	Co	4e	11	Co	4e	2.58	.
10	Co	4e	12	Co	4e	9.84	.
10	Co	4e	13	Co	4e	3.40	.
10	Co	4e	14	Co	4e	6.14	.
10	Co	4e	15	Co	4e	6.62	.
10	Co	4e	16	Co	4e	4.23	.
10	Co	4e	17	Co	4f	2.44	.
10	Co	4e	18	Co	4f	8.04	.
10	Co	4e	19	Co	4f	8.08	.
10	Co	4e	20	Co	4f	2.47	.
10	Co	4e	21	Zr	2a	4.72	.
10	Co	4e	22	Zr	2a	5.42	.
11	Co	4e	12	Co	4e	9.45	.
11	Co	4e	13	Co	4e	4.23	.
11	Co	4e	14	Co	4e	6.62	.
11	Co	4e	15	Co	4e	6.14	.
11	Co	4e	16	Co	4e	3.40	.
11	Co	4e	17	Co	4f	2.47	.
11	Co	4e	18	Co	4f	8.08	.
11	Co	4e	19	Co	4f	8.04	.
11	Co	4e	20	Co	4f	2.44	.
11	Co	4e	21	Zr	2a	5.42	.
11	Co	4e	22	Zr	2a	4.72	.
12	Co	4e	13	Co	4e	6.62	.
12	Co	4e	14	Co	4e	4.23	.
12	Co	4e	15	Co	4e	3.40	.
12	Co	4e	16	Co	4e	6.14	.
12	Co	4e	17	Co	4f	8.08	.
12	Co	4e	18	Co	4f	2.47	.
12	Co	4e	19	Co	4f	2.44	.
12	Co	4e	20	Co	4f	8.04	.
12	Co	4e	21	Zr	2a	5.42	.
12	Co	4e	22	Zr	2a	4.72	.
13	Co	4e	14	Co	4e	2.74	.
13	Co	4e	15	Co	4e	9.84	.
13	Co	4e	16	Co	4e	7.23	.
13	Co	4e	17	Co	4f	5.34	.
13	Co	4e	18	Co	4f	7.97	.
13	Co	4e	19	Co	4f	4.83	.
13	Co	4e	20	Co	4f	2.52	.
13	Co	4e	21	Zr	2a	8.12	.
13	Co	4e	22	Zr	2a	2.92	.
14	Co	4e	15	Co	4e	7.23	.
14	Co	4e	16	Co	4e	9.84	.
14	Co	4e	17	Co	4f	7.97	.
14	Co	4e	18	Co	4f	5.34	.
14	Co	4e	19	Co	4f	2.52	.
14	Co	4e	20	Co	4f	4.83	.
14	Co	4e	21	Zr	2a	8.12	.
14	Co	4e	22	Zr	2a	2.92	.
15	Co	4e	16	Co	4e	2.74	.
15	Co	4e	17	Co	4f	4.83	.
15	Co	4e	18	Co	4f	2.52	.
15	Co	4e	19	Co	4f	5.34	.
15	Co	4e	20	Co	4f	7.97	.
15	Co	4e	21	Zr	2a	2.92	.
15	Co	4e	22	Zr	2a	8.12	.
16	Co	4e	17	Co	4f	2.52	.
16	Co	4e	18	Co	4f	4.83	.
16	Co	4e	19	Co	4f	7.97	.
16	Co	4e	20	Co	4f	5.34	.
16	Co	4e	21	Zr	2a	2.92	.
16	Co	4e	22	Zr	2a	8.12	.
17	Co	4f	18	Co	4f	6.73	.
17	Co	4f	19	Co	4f	9.84	.
17	Co	4f	20	Co	4f	3.28	.
17	Co	4f	21	Zr	2a	3.60	.
17	Co	4f	22	Zr	2a	6.65	.
18	Co	4f	19	Co	4f	3.28	.
18	Co	4f	20	Co	4f	9.84	.
18	Co	4f	21	Zr	2a	3.60	.
18	Co	4f	22	Zr	2a	6.65	.
19	Co	4f	20	Co	4f	6.73	.
19	Co	4f	21	Zr	2a	6.65	.
19	Co	4f	22	Zr	2a	3.60	.
20	Co	4f	21	Zr	2a	6.65	.
20	Co	4f	22	Zr	2a	3.60	.
21	Zr	2a	22	Zr	2a	9.84	.

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, 4) 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:

Zr(Co4N)2

ID:

MMD-689

Explore database:

Compounds with the same formula: Zr(Co4N)2 (2 entries found)

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

Space group:

Crystal system

tetragonal

Space group number

119

Hermann-Mauguin

I-4m2

Hall

I -4 -2

Point group

-42m

Structure data:

Normalized formula

Zr(Co4N)2

The number of formula units per unit cell

2

The total number of atoms per unit cell

22

The number of inequivalent sites per unit cell

6

Structure search

AGA search

Lattice parameters:

a (Å)

3.6525

b (Å)

3.6525

c (Å)

18.9883

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

253.319

Density (g/cm3)

7.744

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-159.3 meV/atom

Formation energy above hull

64.6 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Zr(Co4N)2

2 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

24.99 μB/cell

Averaged magnetic moment

1.14 μB/atom

Magnetic polarization, Js = μ0Ms

1.15 T (= 915.1 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

1.30 MJ/m3 (= 2.06 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

1.12

Zr(Co₄N)₂

Compounds with the same formula: Zr(Co₄N)₂ (2 entries found)

Zr(Co₄N)₂

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Zr(Co₄N)₂

24.99 μ_B/cell

1.14 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.15 T (= 915.1 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

1.30 MJ/m³ (= 2.06 meV/cell)