NovoMag Database

Material:

Zr₂Co₈C

ID:

MMD-611

Explore database:

Compounds with the same formula: Zr₂Co₈C (13 entries found)

Compounds with the same elements: Zr-Co-C (55 entries found)

Space group:

Crystal system	orthorhombic
Space group number	65
Hermann-Mauguin	Cmmm
Hall	-C 2 2
Point group	mmm

Structure data:

Normalized formula	Zr₂Co₈C
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	7
Structure search	AGA search

Lattice parameters:

a (Å)	18.5343
b (Å)	3.7830
c (Å)	3.7820
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	265.176
Density (g/cm³)	8.340

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-186.2 meV/atom
Formation energy above hull	85.0 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Zr₂Co₈C	13 entries found
Compounds with the same elements: Zr-Co-C	55 entries found
Binary compounds in Zr-Co system	42 entries found
Binary compounds in Zr-C system	6 entries found
Binary compounds in Co-C system	2 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	12.71 μ_B/cell
Averaged magnetic moment	0.58 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.56 T (= 445.6 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	0.25 MJ/m³ (= 0.41 meV/cell)
Magnetic anisotropy constant, K^b-c	0.23 MJ/m³ (= 0.38 meV/cell)
Magnetic anisotropy constant, K^b-a	-0.02 MJ/m³ (= -0.03 meV/cell)
Magnetic easy axis	c
Magnetic hardness parameter, κ	1.00

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	C	2a	0.000000	0.000000	0.000000	-0.01	.	.
2	C	2a	0.500000	0.500000	0.000000	-0.01	.	.
3	Co	4i	0.896870	0.000000	0.000000	0.64	.	.
4	Co	4i	0.103130	0.000000	0.000000	0.64	.	.
5	Co	4i	0.396870	0.500000	0.000000	0.64	.	.
6	Co	4i	0.603130	0.500000	0.000000	0.64	.	.
7	Co	2d	0.000000	0.000000	0.500000	-0.12	.	.
8	Co	2d	0.500000	0.500000	0.500000	-0.12	.	.
9	Co	4j	0.209430	0.000000	0.500000	1.54	.	.
10	Co	4j	0.790570	0.000000	0.500000	1.54	.	.
11	Co	4j	0.709430	0.500000	0.500000	1.54	.	.
12	Co	4j	0.290570	0.500000	0.500000	1.54	.	.
13	Co	4i	0.290240	0.000000	0.000000	1.36	.	.
14	Co	4i	0.709760	0.000000	0.000000	1.36	.	.
15	Co	4i	0.790240	0.500000	0.000000	1.36	.	.
16	Co	4i	0.209760	0.500000	0.000000	1.36	.	.
17	Co	2b	0.500000	0.000000	0.000000	-0.16	.	.
18	Co	2b	0.000000	0.500000	0.000000	-0.16	.	.
19	Zr	4j	0.393020	0.000000	0.500000	-0.13	.	.
20	Zr	4j	0.606980	0.000000	0.500000	-0.13	.	.
21	Zr	4j	0.893020	0.500000	0.500000	-0.13	.	.
22	Zr	4j	0.106980	0.500000	0.500000	-0.13	.	.

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	C	2a	2	C	2a	9.46	.
1	C	2a	3	Co	4i	1.91	.
1	C	2a	4	Co	4i	1.91	.
1	C	2a	5	Co	4i	7.60	.
1	C	2a	6	Co	4i	7.60	.
1	C	2a	7	Co	2d	1.89	.
1	C	2a	8	Co	2d	9.65	.
1	C	2a	9	Co	4j	4.32	.
1	C	2a	10	Co	4j	4.32	.
1	C	2a	11	Co	4j	6.01	.
1	C	2a	12	Co	4j	6.01	.
1	C	2a	13	Co	4i	5.38	.
1	C	2a	14	Co	4i	5.38	.
1	C	2a	15	Co	4i	4.32	.
1	C	2a	16	Co	4i	4.32	.
1	C	2a	17	Co	2b	9.27	.
1	C	2a	18	Co	2b	1.89	.
1	C	2a	19	Zr	4j	7.53	.
1	C	2a	20	Zr	4j	7.53	.
1	C	2a	21	Zr	4j	3.33	.
1	C	2a	22	Zr	4j	3.33	.
2	C	2a	3	Co	4i	7.60	.
2	C	2a	4	Co	4i	7.60	.
2	C	2a	5	Co	4i	1.91	.
2	C	2a	6	Co	4i	1.91	.
2	C	2a	7	Co	2d	9.65	.
2	C	2a	8	Co	2d	1.89	.
2	C	2a	9	Co	4j	6.01	.
2	C	2a	10	Co	4j	6.01	.
2	C	2a	11	Co	4j	4.32	.
2	C	2a	12	Co	4j	4.32	.
2	C	2a	13	Co	4i	4.32	.
2	C	2a	14	Co	4i	4.32	.
2	C	2a	15	Co	4i	5.38	.
2	C	2a	16	Co	4i	5.38	.
2	C	2a	17	Co	2b	1.89	.
2	C	2a	18	Co	2b	9.27	.
2	C	2a	19	Zr	4j	3.33	.
2	C	2a	20	Zr	4j	3.33	.
2	C	2a	21	Zr	4j	7.53	.
2	C	2a	22	Zr	4j	7.53	.
3	Co	4i	4	Co	4i	3.82	.
3	Co	4i	5	Co	4i	9.46	.
3	Co	4i	6	Co	4i	5.76	.
3	Co	4i	7	Co	2d	2.69	.
3	Co	4i	8	Co	2d	7.83	.
3	Co	4i	9	Co	4j	6.09	.
3	Co	4i	10	Co	4j	2.73	.
3	Co	4i	11	Co	4j	4.38	.
3	Co	4i	12	Co	4j	7.77	.
3	Co	4i	13	Co	4i	7.29	.
3	Co	4i	14	Co	4i	3.47	.
3	Co	4i	15	Co	4i	2.74	.
3	Co	4i	16	Co	4i	6.10	.
3	Co	4i	17	Co	2b	7.36	.
3	Co	4i	18	Co	2b	2.69	.
3	Co	4i	19	Zr	4j	9.39	.
3	Co	4i	20	Zr	4j	5.70	.
3	Co	4i	21	Zr	4j	2.68	.
3	Co	4i	22	Zr	4j	4.72	.
4	Co	4i	5	Co	4i	5.76	.
4	Co	4i	6	Co	4i	9.46	.
4	Co	4i	7	Co	2d	2.69	.
4	Co	4i	8	Co	2d	7.83	.
4	Co	4i	9	Co	4j	2.73	.
4	Co	4i	10	Co	4j	6.09	.
4	Co	4i	11	Co	4j	7.77	.
4	Co	4i	12	Co	4j	4.38	.
4	Co	4i	13	Co	4i	3.47	.
4	Co	4i	14	Co	4i	7.29	.
4	Co	4i	15	Co	4i	6.10	.
4	Co	4i	16	Co	4i	2.74	.
4	Co	4i	17	Co	2b	7.36	.
4	Co	4i	18	Co	2b	2.69	.
4	Co	4i	19	Zr	4j	5.70	.
4	Co	4i	20	Zr	4j	9.39	.
4	Co	4i	21	Zr	4j	4.72	.
4	Co	4i	22	Zr	4j	2.68	.
5	Co	4i	6	Co	4i	3.82	.
5	Co	4i	7	Co	2d	7.83	.
5	Co	4i	8	Co	2d	2.69	.
5	Co	4i	9	Co	4j	4.38	.
5	Co	4i	10	Co	4j	7.77	.
5	Co	4i	11	Co	4j	6.09	.
5	Co	4i	12	Co	4j	2.73	.
5	Co	4i	13	Co	4i	2.74	.
5	Co	4i	14	Co	4i	6.10	.
5	Co	4i	15	Co	4i	7.29	.
5	Co	4i	16	Co	4i	3.47	.
5	Co	4i	17	Co	2b	2.69	.
5	Co	4i	18	Co	2b	7.36	.
5	Co	4i	19	Zr	4j	2.68	.
5	Co	4i	20	Zr	4j	4.72	.
5	Co	4i	21	Zr	4j	9.39	.
5	Co	4i	22	Zr	4j	5.70	.
6	Co	4i	7	Co	2d	7.83	.
6	Co	4i	8	Co	2d	2.69	.
6	Co	4i	9	Co	4j	7.77	.
6	Co	4i	10	Co	4j	4.38	.
6	Co	4i	11	Co	4j	2.73	.
6	Co	4i	12	Co	4j	6.09	.
6	Co	4i	13	Co	4i	6.10	.
6	Co	4i	14	Co	4i	2.74	.
6	Co	4i	15	Co	4i	3.47	.
6	Co	4i	16	Co	4i	7.29	.
6	Co	4i	17	Co	2b	2.69	.
6	Co	4i	18	Co	2b	7.36	.
6	Co	4i	19	Zr	4j	4.72	.
6	Co	4i	20	Zr	4j	2.68	.
6	Co	4i	21	Zr	4j	5.70	.
6	Co	4i	22	Zr	4j	9.39	.
7	Co	2d	8	Co	2d	9.46	.
7	Co	2d	9	Co	4j	3.88	.
7	Co	2d	10	Co	4j	3.88	.
7	Co	2d	11	Co	4j	5.71	.
7	Co	2d	12	Co	4j	5.71	.
7	Co	2d	13	Co	4i	5.70	.
7	Co	2d	14	Co	4i	5.70	.
7	Co	2d	15	Co	4i	4.72	.
7	Co	2d	16	Co	4i	4.72	.
7	Co	2d	17	Co	2b	9.46	.
7	Co	2d	18	Co	2b	2.67	.
7	Co	2d	19	Zr	4j	7.28	.
7	Co	2d	20	Zr	4j	7.28	.
7	Co	2d	21	Zr	4j	2.74	.
7	Co	2d	22	Zr	4j	2.74	.
8	Co	2d	9	Co	4j	5.71	.
8	Co	2d	10	Co	4j	5.71	.
8	Co	2d	11	Co	4j	3.88	.
8	Co	2d	12	Co	4j	3.88	.
8	Co	2d	13	Co	4i	4.72	.
8	Co	2d	14	Co	4i	4.72	.
8	Co	2d	15	Co	4i	5.70	.
8	Co	2d	16	Co	4i	5.70	.
8	Co	2d	17	Co	2b	2.67	.
8	Co	2d	18	Co	2b	9.46	.
8	Co	2d	19	Zr	4j	2.74	.
8	Co	2d	20	Zr	4j	2.74	.
8	Co	2d	21	Zr	4j	7.28	.
8	Co	2d	22	Zr	4j	7.28	.
9	Co	4j	10	Co	4j	7.76	.
9	Co	4j	11	Co	4j	9.46	.
9	Co	4j	12	Co	4j	2.42	.
9	Co	4j	13	Co	4i	2.41	.
9	Co	4j	14	Co	4i	9.45	.
9	Co	4j	15	Co	4i	8.22	.
9	Co	4j	16	Co	4i	2.67	.
9	Co	4j	17	Co	2b	5.71	.
9	Co	4j	18	Co	2b	4.71	.
9	Co	4j	19	Zr	4j	3.40	.
9	Co	4j	20	Zr	4j	7.37	.
9	Co	4j	21	Zr	4j	6.16	.
9	Co	4j	22	Zr	4j	2.68	.
10	Co	4j	11	Co	4j	2.42	.
10	Co	4j	12	Co	4j	9.46	.
10	Co	4j	13	Co	4i	9.45	.
10	Co	4j	14	Co	4i	2.41	.
10	Co	4j	15	Co	4i	2.67	.
10	Co	4j	16	Co	4i	8.22	.
10	Co	4j	17	Co	2b	5.71	.
10	Co	4j	18	Co	2b	4.71	.
10	Co	4j	19	Zr	4j	7.37	.
10	Co	4j	20	Zr	4j	3.40	.
10	Co	4j	21	Zr	4j	2.68	.
10	Co	4j	22	Zr	4j	6.16	.
11	Co	4j	12	Co	4j	7.76	.
11	Co	4j	13	Co	4i	8.22	.
11	Co	4j	14	Co	4i	2.67	.
11	Co	4j	15	Co	4i	2.41	.
11	Co	4j	16	Co	4i	9.45	.
11	Co	4j	17	Co	2b	4.71	.
11	Co	4j	18	Co	2b	5.71	.
11	Co	4j	19	Zr	4j	6.16	.
11	Co	4j	20	Zr	4j	2.68	.
11	Co	4j	21	Zr	4j	3.40	.
11	Co	4j	22	Zr	4j	7.37	.
12	Co	4j	13	Co	4i	2.67	.
12	Co	4j	14	Co	4i	8.22	.
12	Co	4j	15	Co	4i	9.45	.
12	Co	4j	16	Co	4i	2.41	.
12	Co	4j	17	Co	2b	4.71	.
12	Co	4j	18	Co	2b	5.71	.
12	Co	4j	19	Zr	4j	2.68	.
12	Co	4j	20	Zr	4j	6.16	.
12	Co	4j	21	Zr	4j	7.37	.
12	Co	4j	22	Zr	4j	3.40	.
13	Co	4i	14	Co	4i	7.78	.
13	Co	4i	15	Co	4i	9.46	.
13	Co	4i	16	Co	4i	2.41	.
13	Co	4i	17	Co	2b	3.89	.
13	Co	4i	18	Co	2b	5.70	.
13	Co	4i	19	Zr	4j	2.68	.
13	Co	4i	20	Zr	4j	6.17	.
13	Co	4i	21	Zr	4j	7.83	.
13	Co	4i	22	Zr	4j	4.32	.
14	Co	4i	15	Co	4i	2.41	.
14	Co	4i	16	Co	4i	9.46	.
14	Co	4i	17	Co	2b	3.89	.
14	Co	4i	18	Co	2b	5.70	.
14	Co	4i	19	Zr	4j	6.17	.
14	Co	4i	20	Zr	4j	2.68	.
14	Co	4i	21	Zr	4j	4.32	.
14	Co	4i	22	Zr	4j	7.83	.
15	Co	4i	16	Co	4i	7.78	.
15	Co	4i	17	Co	2b	5.70	.
15	Co	4i	18	Co	2b	3.89	.
15	Co	4i	19	Zr	4j	7.83	.
15	Co	4i	20	Zr	4j	4.32	.
15	Co	4i	21	Zr	4j	2.68	.
15	Co	4i	22	Zr	4j	6.17	.
16	Co	4i	17	Co	2b	5.70	.
16	Co	4i	18	Co	2b	3.89	.
16	Co	4i	19	Zr	4j	4.32	.
16	Co	4i	20	Zr	4j	7.83	.
16	Co	4i	21	Zr	4j	6.17	.
16	Co	4i	22	Zr	4j	2.68	.
17	Co	2b	18	Co	2b	9.46	.
17	Co	2b	19	Zr	4j	2.74	.
17	Co	2b	20	Zr	4j	2.74	.
17	Co	2b	21	Zr	4j	7.76	.
17	Co	2b	22	Zr	4j	7.76	.
18	Co	2b	19	Zr	4j	7.76	.
18	Co	2b	20	Zr	4j	7.76	.
18	Co	2b	21	Zr	4j	2.74	.
18	Co	2b	22	Zr	4j	2.74	.
19	Zr	4j	20	Zr	4j	3.97	.
19	Zr	4j	21	Zr	4j	9.46	.
19	Zr	4j	22	Zr	4j	5.63	.
20	Zr	4j	21	Zr	4j	5.63	.
20	Zr	4j	22	Zr	4j	9.46	.
21	Zr	4j	22	Zr	4j	3.97	.

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) = (4, 16, 16) 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:

Zr2Co8C

ID:

MMD-611

Explore database:

Compounds with the same formula: Zr2Co8C (13 entries found)

Compounds with the same elements: Zr-Co-C (55 entries found)

Space group:

Crystal system

orthorhombic

Space group number

65

Hermann-Mauguin

Cmmm

Hall

-C 2 2

Point group

mmm

Structure data:

Normalized formula

Zr2Co8C

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

7

Structure search

AGA search

Lattice parameters:

a (Å)

18.5343

b (Å)

3.7830

c (Å)

3.7820

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

265.176

Density (g/cm3)

8.340

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-186.2 meV/atom

Formation energy above hull

85.0 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Zr2Co8C

13 entries found

Compounds with the same elements: Zr-Co-C

55 entries found

Binary compounds in Zr-Co system

42 entries found

Binary compounds in Zr-C system

6 entries found

Binary compounds in Co-C system

2 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

12.71 μB/cell

Averaged magnetic moment

0.58 μB/atom

Magnetic polarization, Js = μ0Ms

0.56 T (= 445.6 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

0.25 MJ/m3 (= 0.41 meV/cell)

Magnetic anisotropy constant, Kb-c

0.23 MJ/m3 (= 0.38 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.02 MJ/m3 (= -0.03 meV/cell)

Zr₂Co₈C

Compounds with the same formula: Zr₂Co₈C (13 entries found)

Zr₂Co₈C

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Zr₂Co₈C

12.71 μ_B/cell

0.58 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.56 T (= 445.6 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

0.25 MJ/m³ (= 0.41 meV/cell)

Magnetic anisotropy constant, K^b-c

0.23 MJ/m³ (= 0.38 meV/cell)

Magnetic anisotropy constant, K^b-a

-0.02 MJ/m³ (= -0.03 meV/cell)