NovoMag Database

Material:

ZrCo₅N

ID:

MMD-671

Explore database:

Compounds with the same formula: ZrCo₅N (3 entries found)

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

Space group:

Crystal system	monoclinic
Space group number	13
Hermann-Mauguin	P2/c
Hall	-P 2yc
Point group	2/m

Structure data:

Normalized formula	ZrCo₅N
The number of formula units per unit cell	2
The total number of atoms per unit cell	14
The number of inequivalent sites per unit cell	5
Structure search	AGA search

Lattice parameters:

a (Å)	8.2820
b (Å)	4.5200
c (Å)	4.5150
α (deg.)	90.000
β (deg.)	103.711
γ (deg.)	90.000
Volume (Å³)	164.201
Density (g/cm³)	8.088

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-288.5 meV/atom
Formation energy above hull	236.7 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: ZrCo₅N	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	15.34 μ_B/cell
Averaged magnetic moment	1.10 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.09 T (= 867.4 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	0.88 MJ/m³ (= 0.90 meV/cell)
Magnetic anisotropy constant, K^b-c	0.25 MJ/m³ (= 0.26 meV/cell)
Magnetic anisotropy constant, K^b-a	-0.63 MJ/m³ (= -0.65 meV/cell)
Magnetic easy axis	c
Magnetic hardness parameter, κ	0.97

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	2e	-0.000000	0.749560	0.250000	0.05	.	.
2	N	2e	0.000000	0.250440	0.750000	0.05	.	.
3	Co	4g	0.235970	0.650320	0.356310	1.43	.	.
4	Co	4g	0.764030	0.349680	0.643690	1.43	.	.
5	Co	4g	0.764030	0.650320	0.143690	1.43	.	.
6	Co	4g	0.235970	0.349680	0.856310	1.43	.	.
7	Co	4g	0.631380	0.883850	0.664670	1.69	.	.
8	Co	4g	0.368620	0.116150	0.335330	1.69	.	.
9	Co	4g	0.368620	0.883850	0.835330	1.69	.	.
10	Co	4g	0.631380	0.116150	0.164670	1.69	.	.
11	Co	2f	0.500000	0.592240	0.250000	1.58	.	.
12	Co	2f	0.500000	0.407760	0.750000	1.58	.	.
13	Zr	2e	-0.000000	0.234710	0.250000	-0.07	.	.
14	Zr	2e	0.000000	0.765290	0.750000	-0.07	.	.

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	2e	2	N	2e	3.19	.
1	N	2e	3	Co	4g	1.95	.
1	N	2e	4	Co	4g	3.45	.
1	N	2e	5	Co	4g	1.95	.
1	N	2e	6	Co	4g	3.45	.
1	N	2e	7	Co	4g	3.58	.
1	N	2e	8	Co	4g	3.41	.
1	N	2e	9	Co	4g	3.58	.
1	N	2e	10	Co	4g	3.41	.
1	N	2e	11	Co	2f	4.20	.
1	N	2e	12	Co	2f	4.49	.
1	N	2e	13	Zr	2e	2.19	.
1	N	2e	14	Zr	2e	2.26	.
2	N	2e	3	Co	4g	3.45	.
2	N	2e	4	Co	4g	1.95	.
2	N	2e	5	Co	4g	3.45	.
2	N	2e	6	Co	4g	1.95	.
2	N	2e	7	Co	4g	3.41	.
2	N	2e	8	Co	4g	3.58	.
2	N	2e	9	Co	4g	3.41	.
2	N	2e	10	Co	4g	3.58	.
2	N	2e	11	Co	2f	4.49	.
2	N	2e	12	Co	2f	4.20	.
2	N	2e	13	Zr	2e	2.26	.
2	N	2e	14	Zr	2e	2.19	.
3	Co	4g	4	Co	4g	4.47	.
3	Co	4g	5	Co	4g	3.80	.
3	Co	4g	6	Co	4g	2.63	.
3	Co	4g	7	Co	4g	3.41	.
3	Co	4g	8	Co	4g	2.39	.
3	Co	4g	9	Co	4g	2.42	.
3	Co	4g	10	Co	4g	4.15	.
3	Co	4g	11	Co	2f	2.36	.
3	Co	4g	12	Co	2f	2.70	.
3	Co	4g	13	Zr	2e	2.67	.
3	Co	4g	14	Zr	2e	2.98	.
4	Co	4g	5	Co	4g	2.63	.
4	Co	4g	6	Co	4g	3.80	.
4	Co	4g	7	Co	4g	2.39	.
4	Co	4g	8	Co	4g	3.41	.
4	Co	4g	9	Co	4g	4.15	.
4	Co	4g	10	Co	4g	2.42	.
4	Co	4g	11	Co	2f	2.70	.
4	Co	4g	12	Co	2f	2.36	.
4	Co	4g	13	Zr	2e	2.98	.
4	Co	4g	14	Zr	2e	2.67	.
5	Co	4g	6	Co	4g	4.47	.
5	Co	4g	7	Co	4g	2.42	.
5	Co	4g	8	Co	4g	4.15	.
5	Co	4g	9	Co	4g	3.41	.
5	Co	4g	10	Co	4g	2.39	.
5	Co	4g	11	Co	2f	2.36	.
5	Co	4g	12	Co	2f	2.70	.
5	Co	4g	13	Zr	2e	2.67	.
5	Co	4g	14	Zr	2e	2.98	.
6	Co	4g	7	Co	4g	4.15	.
6	Co	4g	8	Co	4g	2.42	.
6	Co	4g	9	Co	4g	2.39	.
6	Co	4g	10	Co	4g	3.41	.
6	Co	4g	11	Co	2f	2.70	.
6	Co	4g	12	Co	2f	2.36	.
6	Co	4g	13	Zr	2e	2.98	.
6	Co	4g	14	Zr	2e	2.67	.
7	Co	4g	8	Co	4g	2.55	.
7	Co	4g	9	Co	4g	2.47	.
7	Co	4g	10	Co	4g	2.49	.
7	Co	4g	11	Co	2f	2.34	.
7	Co	4g	12	Co	2f	2.48	.
7	Co	4g	13	Zr	2e	3.87	.
7	Co	4g	14	Zr	2e	3.03	.
8	Co	4g	9	Co	4g	2.49	.
8	Co	4g	10	Co	4g	2.47	.
8	Co	4g	11	Co	2f	2.48	.
8	Co	4g	12	Co	2f	2.34	.
8	Co	4g	13	Zr	2e	3.03	.
8	Co	4g	14	Zr	2e	3.87	.
9	Co	4g	10	Co	4g	2.55	.
9	Co	4g	11	Co	2f	2.34	.
9	Co	4g	12	Co	2f	2.48	.
9	Co	4g	13	Zr	2e	3.87	.
9	Co	4g	14	Zr	2e	3.03	.
10	Co	4g	11	Co	2f	2.48	.
10	Co	4g	12	Co	2f	2.34	.
10	Co	4g	13	Zr	2e	3.03	.
10	Co	4g	14	Zr	2e	3.87	.
11	Co	2f	12	Co	2f	2.41	.
11	Co	2f	13	Zr	2e	4.45	.
11	Co	2f	14	Zr	2e	4.29	.
12	Co	2f	13	Zr	2e	4.29	.
12	Co	2f	14	Zr	2e	4.45	.
13	Zr	2e	14	Zr	2e	3.10	.

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) = (6, 12, 12) 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:

ZrCo5N

ID:

MMD-671

Explore database:

Compounds with the same formula: ZrCo5N (3 entries found)

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

Space group:

Crystal system

monoclinic

Space group number

13

Hermann-Mauguin

P2/c

Hall

-P 2yc

Point group

2/m

Structure data:

Normalized formula

ZrCo5N

The number of formula units per unit cell

2

The total number of atoms per unit cell

14

The number of inequivalent sites per unit cell

5

Structure search

AGA search

Lattice parameters:

a (Å)

8.2820

b (Å)

4.5200

c (Å)

4.5150

α (deg.)

90.000

β (deg.)

103.711

γ (deg.)

90.000

Volume (Å3)

164.201

Density (g/cm3)

8.088

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-288.5 meV/atom

Formation energy above hull

236.7 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: ZrCo5N

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

15.34 μB/cell

Averaged magnetic moment

1.10 μB/atom

Magnetic polarization, Js = μ0Ms

1.09 T (= 867.4 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

0.88 MJ/m3 (= 0.90 meV/cell)

Magnetic anisotropy constant, Kb-c

0.25 MJ/m3 (= 0.26 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.63 MJ/m3 (= -0.65 meV/cell)

ZrCo₅N

Compounds with the same formula: ZrCo₅N (3 entries found)

ZrCo₅N

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: ZrCo₅N

15.34 μ_B/cell

1.10 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.09 T (= 867.4 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

0.88 MJ/m³ (= 0.90 meV/cell)

Magnetic anisotropy constant, K^b-c

0.25 MJ/m³ (= 0.26 meV/cell)

Magnetic anisotropy constant, K^b-a

-0.63 MJ/m³ (= -0.65 meV/cell)