NovoMag Database

Material:

ZrCo₉

ID:

MMD-522

Explore database:

Compounds with the same formula: ZrCo₉ (7 entries found)

Compounds with the same elements: Zr-Co (42 entries found)

Space group:

Crystal system	triclinic
Space group number	2
Hermann-Mauguin	P-1
Hall	-P 1
Point group	-1

Structure data:

Normalized formula	ZrCo₉
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)	6.7520
b (Å)	6.7060
c (Å)	6.7180
α (deg.)	60.156
β (deg.)	81.681
γ (deg.)	106.663
Volume (Å³)	237.167
Density (g/cm³)	8.705

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-59.2 meV/atom
Formation energy above hull	55.3 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: ZrCo₉	7 entries found
Compounds with the same elements: Zr-Co	42 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	25.65 μ_B/cell
Averaged magnetic moment	1.28 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.26 T (= 1002.7 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic easy axis
Magnetic hardness parameter, κ

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	Co	2i	0.833370	0.521120	0.565640	1.50	.	.
2	Co	2i	0.166630	0.478880	0.434360	1.50	.	.
3	Co	2i	0.841540	0.224540	0.002160	1.49	.	.
4	Co	2i	0.158460	0.775460	0.997840	1.49	.	.
5	Co	2i	0.831330	0.099170	0.730540	1.50	.	.
6	Co	2i	0.168670	0.900830	0.269460	1.50	.	.
7	Co	2i	0.498780	0.629850	0.568120	1.66	.	.
8	Co	2i	0.501220	0.370150	0.431880	1.66	.	.
9	Co	2i	0.155700	0.031470	0.575670	1.54	.	.
10	Co	2i	0.844300	0.968530	0.424330	1.54	.	.
11	Co	2i	0.493870	0.928310	0.697280	1.58	.	.
12	Co	2i	0.506130	0.071690	0.302720	1.58	.	.
13	Co	2i	0.844250	0.361210	0.312440	1.51	.	.
14	Co	2i	0.155750	0.638790	0.687560	1.51	.	.
15	Co	2i	0.498640	0.804640	0.127710	1.63	.	.
16	Co	2i	0.501360	0.195360	0.872290	1.63	.	.
17	Co	2i	0.834690	0.806420	0.173360	1.53	.	.
18	Co	2i	0.165310	0.193580	0.826640	1.53	.	.
19	Zr	2i	0.245830	0.380320	0.094010	-0.29	.	.
20	Zr	2i	0.754170	0.619680	0.905990	-0.29	.	.

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	Co	2i	2	Co	2i	2.44	.
1	Co	2i	3	Co	2i	2.62	.
1	Co	2i	4	Co	2i	3.35	.
1	Co	2i	5	Co	2i	2.47	.
1	Co	2i	6	Co	2i	2.43	.
1	Co	2i	7	Co	2i	2.57	.
1	Co	2i	8	Co	2i	2.65	.
1	Co	2i	9	Co	2i	3.53	.
1	Co	2i	10	Co	2i	2.63	.
1	Co	2i	11	Co	2i	3.54	.
1	Co	2i	12	Co	2i	4.08	.
1	Co	2i	13	Co	2i	2.42	.
1	Co	2i	14	Co	2i	2.49	.
1	Co	2i	15	Co	2i	3.96	.
1	Co	2i	16	Co	2i	2.33	.
1	Co	2i	17	Co	2i	2.36	.
1	Co	2i	18	Co	2i	3.61	.
1	Co	2i	19	Zr	2i	4.44	.
1	Co	2i	20	Zr	2i	2.70	.
2	Co	2i	3	Co	2i	3.35	.
2	Co	2i	4	Co	2i	2.62	.
2	Co	2i	5	Co	2i	2.43	.
2	Co	2i	6	Co	2i	2.47	.
2	Co	2i	7	Co	2i	2.65	.
2	Co	2i	8	Co	2i	2.57	.
2	Co	2i	9	Co	2i	2.63	.
2	Co	2i	10	Co	2i	3.53	.
2	Co	2i	11	Co	2i	4.08	.
2	Co	2i	12	Co	2i	3.54	.
2	Co	2i	13	Co	2i	2.49	.
2	Co	2i	14	Co	2i	2.42	.
2	Co	2i	15	Co	2i	2.33	.
2	Co	2i	16	Co	2i	3.96	.
2	Co	2i	17	Co	2i	3.61	.
2	Co	2i	18	Co	2i	2.36	.
2	Co	2i	19	Zr	2i	2.70	.
2	Co	2i	20	Zr	2i	4.44	.
3	Co	2i	4	Co	2i	3.68	.
3	Co	2i	5	Co	2i	2.36	.
3	Co	2i	6	Co	2i	3.58	.
3	Co	2i	7	Co	2i	3.58	.
3	Co	2i	8	Co	2i	4.09	.
3	Co	2i	9	Co	2i	4.23	.
3	Co	2i	10	Co	2i	2.49	.
3	Co	2i	11	Co	2i	4.02	.
3	Co	2i	12	Co	2i	2.35	.
3	Co	2i	13	Co	2i	2.66	.
3	Co	2i	14	Co	2i	2.48	.
3	Co	2i	15	Co	2i	2.71	.
3	Co	2i	16	Co	2i	2.56	.
3	Co	2i	17	Co	2i	2.43	.
3	Co	2i	18	Co	2i	2.44	.
3	Co	2i	19	Zr	2i	2.90	.
3	Co	2i	20	Zr	2i	2.66	.
4	Co	2i	5	Co	2i	3.58	.
4	Co	2i	6	Co	2i	2.36	.
4	Co	2i	7	Co	2i	4.09	.
4	Co	2i	8	Co	2i	3.58	.
4	Co	2i	9	Co	2i	2.49	.
4	Co	2i	10	Co	2i	4.23	.
4	Co	2i	11	Co	2i	2.35	.
4	Co	2i	12	Co	2i	4.02	.
4	Co	2i	13	Co	2i	2.48	.
4	Co	2i	14	Co	2i	2.66	.
4	Co	2i	15	Co	2i	2.56	.
4	Co	2i	16	Co	2i	2.71	.
4	Co	2i	17	Co	2i	2.44	.
4	Co	2i	18	Co	2i	2.43	.
4	Co	2i	19	Zr	2i	2.66	.
4	Co	2i	20	Zr	2i	2.90	.
5	Co	2i	6	Co	2i	4.25	.
5	Co	2i	7	Co	2i	4.03	.
5	Co	2i	8	Co	2i	3.50	.
5	Co	2i	9	Co	2i	2.54	.
5	Co	2i	10	Co	2i	2.61	.
5	Co	2i	11	Co	2i	2.34	.
5	Co	2i	12	Co	2i	3.90	.
5	Co	2i	13	Co	2i	2.43	.
5	Co	2i	14	Co	2i	3.49	.
5	Co	2i	15	Co	2i	2.56	.
5	Co	2i	16	Co	2i	2.67	.
5	Co	2i	17	Co	2i	2.63	.
5	Co	2i	18	Co	2i	2.43	.
5	Co	2i	19	Zr	2i	3.89	.
5	Co	2i	20	Zr	2i	2.66	.
6	Co	2i	7	Co	2i	3.50	.
6	Co	2i	8	Co	2i	4.03	.
6	Co	2i	9	Co	2i	2.61	.
6	Co	2i	10	Co	2i	2.54	.
6	Co	2i	11	Co	2i	3.90	.
6	Co	2i	12	Co	2i	2.34	.
6	Co	2i	13	Co	2i	3.49	.
6	Co	2i	14	Co	2i	2.43	.
6	Co	2i	15	Co	2i	2.67	.
6	Co	2i	16	Co	2i	2.56	.
6	Co	2i	17	Co	2i	2.43	.
6	Co	2i	18	Co	2i	2.63	.
6	Co	2i	19	Zr	2i	2.66	.
6	Co	2i	20	Zr	2i	3.89	.
7	Co	2i	8	Co	2i	2.34	.
7	Co	2i	9	Co	2i	3.99	.
7	Co	2i	10	Co	2i	2.38	.
7	Co	2i	11	Co	2i	2.55	.
7	Co	2i	12	Co	2i	2.57	.
7	Co	2i	13	Co	2i	4.00	.
7	Co	2i	14	Co	2i	2.37	.
7	Co	2i	15	Co	2i	2.58	.
7	Co	2i	16	Co	2i	2.60	.
7	Co	2i	17	Co	2i	2.68	.
7	Co	2i	18	Co	2i	2.58	.
7	Co	2i	19	Zr	2i	2.99	.
7	Co	2i	20	Zr	2i	3.03	.
8	Co	2i	9	Co	2i	2.38	.
8	Co	2i	10	Co	2i	3.99	.
8	Co	2i	11	Co	2i	2.57	.
8	Co	2i	12	Co	2i	2.55	.
8	Co	2i	13	Co	2i	2.37	.
8	Co	2i	14	Co	2i	4.00	.
8	Co	2i	15	Co	2i	2.60	.
8	Co	2i	16	Co	2i	2.58	.
8	Co	2i	17	Co	2i	2.58	.
8	Co	2i	18	Co	2i	2.68	.
8	Co	2i	19	Zr	2i	3.03	.
8	Co	2i	20	Zr	2i	2.99	.
9	Co	2i	10	Co	2i	2.48	.
9	Co	2i	11	Co	2i	2.69	.
9	Co	2i	12	Co	2i	2.63	.
9	Co	2i	13	Co	2i	3.51	.
9	Co	2i	14	Co	2i	2.35	.
9	Co	2i	15	Co	2i	4.11	.
9	Co	2i	16	Co	2i	3.56	.
9	Co	2i	17	Co	2i	3.56	.
9	Co	2i	18	Co	2i	2.42	.
9	Co	2i	19	Zr	2i	2.72	.
9	Co	2i	20	Zr	2i	2.79	.
10	Co	2i	11	Co	2i	2.63	.
10	Co	2i	12	Co	2i	2.69	.
10	Co	2i	13	Co	2i	2.35	.
10	Co	2i	14	Co	2i	3.51	.
10	Co	2i	15	Co	2i	3.56	.
10	Co	2i	16	Co	2i	4.11	.
10	Co	2i	17	Co	2i	2.42	.
10	Co	2i	18	Co	2i	3.56	.
10	Co	2i	19	Zr	2i	2.79	.
10	Co	2i	20	Zr	2i	2.72	.
11	Co	2i	12	Co	2i	2.30	.
11	Co	2i	13	Co	2i	2.74	.
11	Co	2i	14	Co	2i	2.57	.
11	Co	2i	15	Co	2i	2.59	.
11	Co	2i	16	Co	2i	2.58	.
11	Co	2i	17	Co	2i	4.10	.
11	Co	2i	18	Co	2i	3.48	.
11	Co	2i	19	Zr	2i	2.97	.
11	Co	2i	20	Zr	2i	3.04	.
12	Co	2i	13	Co	2i	2.57	.
12	Co	2i	14	Co	2i	2.74	.
12	Co	2i	15	Co	2i	2.58	.
12	Co	2i	16	Co	2i	2.59	.
12	Co	2i	17	Co	2i	3.48	.
12	Co	2i	18	Co	2i	4.10	.
12	Co	2i	19	Zr	2i	3.04	.
12	Co	2i	20	Zr	2i	2.97	.
13	Co	2i	14	Co	2i	3.60	.
13	Co	2i	15	Co	2i	4.12	.
13	Co	2i	16	Co	2i	3.55	.
13	Co	2i	17	Co	2i	2.67	.
13	Co	2i	18	Co	2i	4.19	.
13	Co	2i	19	Zr	2i	2.83	.
13	Co	2i	20	Zr	2i	2.68	.
14	Co	2i	15	Co	2i	3.55	.
14	Co	2i	16	Co	2i	4.12	.
14	Co	2i	17	Co	2i	4.19	.
14	Co	2i	18	Co	2i	2.67	.
14	Co	2i	19	Zr	2i	2.68	.
14	Co	2i	20	Zr	2i	2.83	.
15	Co	2i	16	Co	2i	2.30	.
15	Co	2i	17	Co	2i	2.33	.
15	Co	2i	18	Co	2i	3.92	.
15	Co	2i	19	Zr	2i	3.00	.
15	Co	2i	20	Zr	2i	3.01	.
16	Co	2i	17	Co	2i	3.92	.
16	Co	2i	18	Co	2i	2.33	.
16	Co	2i	19	Zr	2i	3.01	.
16	Co	2i	20	Zr	2i	3.00	.
17	Co	2i	18	Co	2i	2.51	.
17	Co	2i	19	Zr	2i	3.77	.
17	Co	2i	20	Zr	2i	2.69	.
18	Co	2i	19	Zr	2i	2.69	.
18	Co	2i	20	Zr	2i	3.77	.
19	Zr	2i	20	Zr	2i	3.09	.

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) = (None, None, None) 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:

ZrCo9

ID:

MMD-522

Explore database:

Compounds with the same formula: ZrCo9 (7 entries found)

Compounds with the same elements: Zr-Co (42 entries found)

Space group:

Crystal system

triclinic

Space group number

2

Hermann-Mauguin

P-1

Hall

-P 1

Point group

-1

Structure data:

Normalized formula

ZrCo9

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)

6.7520

b (Å)

6.7060

c (Å)

6.7180

α (deg.)

60.156

β (deg.)

81.681

γ (deg.)

106.663

Volume (Å3)

237.167

Density (g/cm3)

8.705

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-59.2 meV/atom

Formation energy above hull

55.3 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: ZrCo9

7 entries found

Compounds with the same elements: Zr-Co

42 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

25.65 μB/cell

Averaged magnetic moment

1.28 μB/atom

Magnetic polarization, Js = μ0Ms

1.26 T (= 1002.7 emu/cm3)

Curie temperature, TC

Magnetic easy axis

Magnetic hardness parameter, κ

Atomic positions (fractional coordinates) and site-specific magnetic data:

Site-resolved magnetic moments:

Pair-wise magnetic data:

Pair-resolved magnetic exchange parameters:

Individual exchange parameters:

Methods:

DFT calculations

LMTO-GF calculations

References:

References

ZrCo₉

Compounds with the same formula: ZrCo₉ (7 entries found)

ZrCo₉

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: ZrCo₉

25.65 μ_B/cell

1.28 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.26 T (= 1002.7 emu/cm³)

Curie temperature, T_C