NovoMag Database

Material:

Zr₂Co₈C

ID:

MMD-613

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)	18.5692
b (Å)	3.7820
c (Å)	3.7890
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	266.096
Density (g/cm³)	8.311

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-185.7 meV/atom
Formation energy above hull	85.5 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	12.75 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	0.20 MJ/m³ (= 0.34 meV/cell)
Magnetic anisotropy constant, K^b-c	0.20 MJ/m³ (= 0.33 meV/cell)
Magnetic anisotropy constant, K^b-a	-0.01 MJ/m³ (= -0.01 meV/cell)
Magnetic easy axis	c
Magnetic hardness parameter, κ	0.90

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	2c	0.500000	0.000000	0.500000	-0.01	.	.
2	C	2c	0.000000	0.500000	0.500000	-0.01	.	.
3	Co	4j	0.790150	0.000000	0.500000	1.36	.	.
4	Co	4j	0.209850	0.000000	0.500000	1.36	.	.
5	Co	4j	0.290150	0.500000	0.500000	1.36	.	.
6	Co	4j	0.709850	0.500000	0.500000	1.36	.	.
7	Co	2d	0.000000	0.000000	0.500000	-0.17	.	.
8	Co	2d	0.500000	0.500000	0.500000	-0.17	.	.
9	Co	4i	0.709480	0.000000	0.000000	1.55	.	.
10	Co	4i	0.290520	0.000000	0.000000	1.55	.	.
11	Co	4i	0.209480	0.500000	0.000000	1.55	.	.
12	Co	4i	0.790520	0.500000	0.000000	1.55	.	.
13	Co	4j	0.603200	0.000000	0.500000	0.65	.	.
14	Co	4j	0.396800	0.000000	0.500000	0.65	.	.
15	Co	4j	0.103200	0.500000	0.500000	0.65	.	.
16	Co	4j	0.896800	0.500000	0.500000	0.65	.	.
17	Co	2b	0.500000	0.000000	0.000000	-0.12	.	.
18	Co	2b	0.000000	0.500000	0.000000	-0.12	.	.
19	Zr	4i	0.892970	0.000000	0.000000	-0.13	.	.
20	Zr	4i	0.107030	0.000000	0.000000	-0.13	.	.
21	Zr	4i	0.392970	0.500000	0.000000	-0.13	.	.
22	Zr	4i	0.607030	0.500000	0.000000	-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	2c	2	C	2c	9.48	.
1	C	2c	3	Co	4j	5.39	.
1	C	2c	4	Co	4j	5.39	.
1	C	2c	5	Co	4j	4.33	.
1	C	2c	6	Co	4j	4.33	.
1	C	2c	7	Co	2d	9.28	.
1	C	2c	8	Co	2d	1.89	.
1	C	2c	9	Co	4i	4.33	.
1	C	2c	10	Co	4i	4.33	.
1	C	2c	11	Co	4i	6.02	.
1	C	2c	12	Co	4i	6.02	.
1	C	2c	13	Co	4j	1.92	.
1	C	2c	14	Co	4j	1.92	.
1	C	2c	15	Co	4j	7.61	.
1	C	2c	16	Co	4j	7.61	.
1	C	2c	17	Co	2b	1.89	.
1	C	2c	18	Co	2b	9.66	.
1	C	2c	19	Zr	4i	7.54	.
1	C	2c	20	Zr	4i	7.54	.
1	C	2c	21	Zr	4i	3.33	.
1	C	2c	22	Zr	4i	3.33	.
2	C	2c	3	Co	4j	4.33	.
2	C	2c	4	Co	4j	4.33	.
2	C	2c	5	Co	4j	5.39	.
2	C	2c	6	Co	4j	5.39	.
2	C	2c	7	Co	2d	1.89	.
2	C	2c	8	Co	2d	9.28	.
2	C	2c	9	Co	4i	6.02	.
2	C	2c	10	Co	4i	6.02	.
2	C	2c	11	Co	4i	4.33	.
2	C	2c	12	Co	4i	4.33	.
2	C	2c	13	Co	4j	7.61	.
2	C	2c	14	Co	4j	7.61	.
2	C	2c	15	Co	4j	1.92	.
2	C	2c	16	Co	4j	1.92	.
2	C	2c	17	Co	2b	9.66	.
2	C	2c	18	Co	2b	1.89	.
2	C	2c	19	Zr	4i	3.33	.
2	C	2c	20	Zr	4i	3.33	.
2	C	2c	21	Zr	4i	7.54	.
2	C	2c	22	Zr	4i	7.54	.
3	Co	4j	4	Co	4j	7.79	.
3	Co	4j	5	Co	4j	9.48	.
3	Co	4j	6	Co	4j	2.41	.
3	Co	4j	7	Co	2d	3.90	.
3	Co	4j	8	Co	2d	5.71	.
3	Co	4j	9	Co	4i	2.42	.
3	Co	4j	10	Co	4i	9.47	.
3	Co	4j	11	Co	4i	8.23	.
3	Co	4j	12	Co	4i	2.68	.
3	Co	4j	13	Co	4j	3.47	.
3	Co	4j	14	Co	4j	7.30	.
3	Co	4j	15	Co	4j	6.11	.
3	Co	4j	16	Co	4j	2.74	.
3	Co	4j	17	Co	2b	5.71	.
3	Co	4j	18	Co	2b	4.73	.
3	Co	4j	19	Zr	4i	2.69	.
3	Co	4j	20	Zr	4i	6.18	.
3	Co	4j	21	Zr	4i	7.85	.
3	Co	4j	22	Zr	4i	4.33	.
4	Co	4j	5	Co	4j	2.41	.
4	Co	4j	6	Co	4j	9.48	.
4	Co	4j	7	Co	2d	3.90	.
4	Co	4j	8	Co	2d	5.71	.
4	Co	4j	9	Co	4i	9.47	.
4	Co	4j	10	Co	4i	2.42	.
4	Co	4j	11	Co	4i	2.68	.
4	Co	4j	12	Co	4i	8.23	.
4	Co	4j	13	Co	4j	7.30	.
4	Co	4j	14	Co	4j	3.47	.
4	Co	4j	15	Co	4j	2.74	.
4	Co	4j	16	Co	4j	6.11	.
4	Co	4j	17	Co	2b	5.71	.
4	Co	4j	18	Co	2b	4.73	.
4	Co	4j	19	Zr	4i	6.18	.
4	Co	4j	20	Zr	4i	2.69	.
4	Co	4j	21	Zr	4i	4.33	.
4	Co	4j	22	Zr	4i	7.85	.
5	Co	4j	6	Co	4j	7.79	.
5	Co	4j	7	Co	2d	5.71	.
5	Co	4j	8	Co	2d	3.90	.
5	Co	4j	9	Co	4i	8.23	.
5	Co	4j	10	Co	4i	2.68	.
5	Co	4j	11	Co	4i	2.42	.
5	Co	4j	12	Co	4i	9.47	.
5	Co	4j	13	Co	4j	6.11	.
5	Co	4j	14	Co	4j	2.74	.
5	Co	4j	15	Co	4j	3.47	.
5	Co	4j	16	Co	4j	7.30	.
5	Co	4j	17	Co	2b	4.73	.
5	Co	4j	18	Co	2b	5.71	.
5	Co	4j	19	Zr	4i	7.85	.
5	Co	4j	20	Zr	4i	4.33	.
5	Co	4j	21	Zr	4i	2.69	.
5	Co	4j	22	Zr	4i	6.18	.
6	Co	4j	7	Co	2d	5.71	.
6	Co	4j	8	Co	2d	3.90	.
6	Co	4j	9	Co	4i	2.68	.
6	Co	4j	10	Co	4i	8.23	.
6	Co	4j	11	Co	4i	9.47	.
6	Co	4j	12	Co	4i	2.42	.
6	Co	4j	13	Co	4j	2.74	.
6	Co	4j	14	Co	4j	6.11	.
6	Co	4j	15	Co	4j	7.30	.
6	Co	4j	16	Co	4j	3.47	.
6	Co	4j	17	Co	2b	4.73	.
6	Co	4j	18	Co	2b	5.71	.
6	Co	4j	19	Zr	4i	4.33	.
6	Co	4j	20	Zr	4i	7.85	.
6	Co	4j	21	Zr	4i	6.18	.
6	Co	4j	22	Zr	4i	2.69	.
7	Co	2d	8	Co	2d	9.48	.
7	Co	2d	9	Co	4i	5.72	.
7	Co	2d	10	Co	4i	5.72	.
7	Co	2d	11	Co	4i	4.72	.
7	Co	2d	12	Co	4i	4.72	.
7	Co	2d	13	Co	4j	7.37	.
7	Co	2d	14	Co	4j	7.37	.
7	Co	2d	15	Co	4j	2.69	.
7	Co	2d	16	Co	4j	2.69	.
7	Co	2d	17	Co	2b	9.48	.
7	Co	2d	18	Co	2b	2.68	.
7	Co	2d	19	Zr	4i	2.75	.
7	Co	2d	20	Zr	4i	2.75	.
7	Co	2d	21	Zr	4i	7.77	.
7	Co	2d	22	Zr	4i	7.77	.
8	Co	2d	9	Co	4i	4.72	.
8	Co	2d	10	Co	4i	4.72	.
8	Co	2d	11	Co	4i	5.72	.
8	Co	2d	12	Co	4i	5.72	.
8	Co	2d	13	Co	4j	2.69	.
8	Co	2d	14	Co	4j	2.69	.
8	Co	2d	15	Co	4j	7.37	.
8	Co	2d	16	Co	4j	7.37	.
8	Co	2d	17	Co	2b	2.68	.
8	Co	2d	18	Co	2b	9.48	.
8	Co	2d	19	Zr	4i	7.77	.
8	Co	2d	20	Zr	4i	7.77	.
8	Co	2d	21	Zr	4i	2.75	.
8	Co	2d	22	Zr	4i	2.75	.
9	Co	4i	10	Co	4i	7.78	.
9	Co	4i	11	Co	4i	9.48	.
9	Co	4i	12	Co	4i	2.42	.
9	Co	4i	13	Co	4j	2.74	.
9	Co	4i	14	Co	4j	6.11	.
9	Co	4i	15	Co	4j	7.79	.
9	Co	4i	16	Co	4j	4.39	.
9	Co	4i	17	Co	2b	3.89	.
9	Co	4i	18	Co	2b	5.72	.
9	Co	4i	19	Zr	4i	3.41	.
9	Co	4i	20	Zr	4i	7.38	.
9	Co	4i	21	Zr	4i	6.17	.
9	Co	4i	22	Zr	4i	2.68	.
10	Co	4i	11	Co	4i	2.42	.
10	Co	4i	12	Co	4i	9.48	.
10	Co	4i	13	Co	4j	6.11	.
10	Co	4i	14	Co	4j	2.74	.
10	Co	4i	15	Co	4j	4.39	.
10	Co	4i	16	Co	4j	7.79	.
10	Co	4i	17	Co	2b	3.89	.
10	Co	4i	18	Co	2b	5.72	.
10	Co	4i	19	Zr	4i	7.38	.
10	Co	4i	20	Zr	4i	3.41	.
10	Co	4i	21	Zr	4i	2.68	.
10	Co	4i	22	Zr	4i	6.17	.
11	Co	4i	12	Co	4i	7.78	.
11	Co	4i	13	Co	4j	7.79	.
11	Co	4i	14	Co	4j	4.39	.
11	Co	4i	15	Co	4j	2.74	.
11	Co	4i	16	Co	4j	6.11	.
11	Co	4i	17	Co	2b	5.72	.
11	Co	4i	18	Co	2b	3.89	.
11	Co	4i	19	Zr	4i	6.17	.
11	Co	4i	20	Zr	4i	2.68	.
11	Co	4i	21	Zr	4i	3.41	.
11	Co	4i	22	Zr	4i	7.38	.
12	Co	4i	13	Co	4j	4.39	.
12	Co	4i	14	Co	4j	7.79	.
12	Co	4i	15	Co	4j	6.11	.
12	Co	4i	16	Co	4j	2.74	.
12	Co	4i	17	Co	2b	5.72	.
12	Co	4i	18	Co	2b	3.89	.
12	Co	4i	19	Zr	4i	2.68	.
12	Co	4i	20	Zr	4i	6.17	.
12	Co	4i	21	Zr	4i	7.38	.
12	Co	4i	22	Zr	4i	3.41	.
13	Co	4j	14	Co	4j	3.83	.
13	Co	4j	15	Co	4j	9.48	.
13	Co	4j	16	Co	4j	5.77	.
13	Co	4j	17	Co	2b	2.69	.
13	Co	4j	18	Co	2b	7.84	.
13	Co	4j	19	Zr	4i	5.70	.
13	Co	4j	20	Zr	4i	9.41	.
13	Co	4j	21	Zr	4i	4.73	.
13	Co	4j	22	Zr	4i	2.68	.
14	Co	4j	15	Co	4j	5.77	.
14	Co	4j	16	Co	4j	9.48	.
14	Co	4j	17	Co	2b	2.69	.
14	Co	4j	18	Co	2b	7.84	.
14	Co	4j	19	Zr	4i	9.41	.
14	Co	4j	20	Zr	4i	5.70	.
14	Co	4j	21	Zr	4i	2.68	.
14	Co	4j	22	Zr	4i	4.73	.
15	Co	4j	16	Co	4j	3.83	.
15	Co	4j	17	Co	2b	7.84	.
15	Co	4j	18	Co	2b	2.69	.
15	Co	4j	19	Zr	4i	4.73	.
15	Co	4j	20	Zr	4i	2.68	.
15	Co	4j	21	Zr	4i	5.70	.
15	Co	4j	22	Zr	4i	9.41	.
16	Co	4j	17	Co	2b	7.84	.
16	Co	4j	18	Co	2b	2.69	.
16	Co	4j	19	Zr	4i	2.68	.
16	Co	4j	20	Zr	4i	4.73	.
16	Co	4j	21	Zr	4i	9.41	.
16	Co	4j	22	Zr	4i	5.70	.
17	Co	2b	18	Co	2b	9.48	.
17	Co	2b	19	Zr	4i	7.30	.
17	Co	2b	20	Zr	4i	7.30	.
17	Co	2b	21	Zr	4i	2.74	.
17	Co	2b	22	Zr	4i	2.74	.
18	Co	2b	19	Zr	4i	2.74	.
18	Co	2b	20	Zr	4i	2.74	.
18	Co	2b	21	Zr	4i	7.30	.
18	Co	2b	22	Zr	4i	7.30	.
19	Zr	4i	20	Zr	4i	3.97	.
19	Zr	4i	21	Zr	4i	9.48	.
19	Zr	4i	22	Zr	4i	5.64	.
20	Zr	4i	21	Zr	4i	5.64	.
20	Zr	4i	22	Zr	4i	9.48	.
21	Zr	4i	22	Zr	4i	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-613

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)

18.5692

b (Å)

3.7820

c (Å)

3.7890

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

266.096

Density (g/cm3)

8.311

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-185.7 meV/atom

Formation energy above hull

85.5 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

12.75 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

0.20 MJ/m3 (= 0.34 meV/cell)

Magnetic anisotropy constant, Kb-c

0.20 MJ/m3 (= 0.33 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.01 MJ/m3 (= -0.01 meV/cell)

Zr₂Co₈C

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

Zr₂Co₈C

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Zr₂Co₈C

12.75 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

0.20 MJ/m³ (= 0.34 meV/cell)

Magnetic anisotropy constant, K^b-c

0.20 MJ/m³ (= 0.33 meV/cell)

Magnetic anisotropy constant, K^b-a

-0.01 MJ/m³ (= -0.01 meV/cell)