NovoMag Database

Material:

Al₄CrNi₁₅

ID:

MMD-3316

Explore database:

Compounds with the same formula: Al₄CrNi₁₅ (1 entry found)

Compounds with the same elements: Al-Cr-Ni (3 entries found)

Space group:

Crystal system	tetragonal
Space group number	123
Hermann-Mauguin	P4/mmm
Hall	-P 4 2
Point group	4/mmm

Structure data:

Normalized formula	Al₄CrNi₁₅
The number of formula units per unit cell	1
The total number of atoms per unit cell	20
The number of inequivalent sites per unit cell	9
Structure search	MP

Lattice parameters:

a (Å)	3.5334
b (Å)	3.5334
c (Å)	17.8271
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	222.569
Density (g/cm³)	7.762

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-355.9 meV/atom
Formation energy above hull	0 meV, (stable)

Phase diagram:

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

Related structures:

Compounds with the same formula: Al₄CrNi₁₅	1 entry found
Compounds with the same elements: Al-Cr-Ni	3 entries found
Binary compounds in Al-Cr system	4 entries found
Binary compounds in Al-Ni system	13 entries found
Binary compounds in Cr-Ni system	13 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	2.75 μ_B/cell
Averaged magnetic moment	0.14 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.14 T (= 111.4 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	Al	2g	0.000000	0.000000	0.200255	-0.01	.	.
2	Al	2g	0.000000	0.000000	0.400074	-0.01	.	.
3	Al	2g	0.000000	0.000000	0.599926	-0.01	.	.
4	Al	2g	0.000000	0.000000	0.799745	-0.01	.	.
5	Cr	1a	0.000000	0.000000	0.000000	1.30	.	.
6	Ni	1c	0.500000	0.500000	0.000000	-0.02	.	.
7	Ni	2h	0.500000	0.500000	0.197875	0.06	.	.
8	Ni	2h	0.500000	0.500000	0.399624	0.23	.	.
9	Ni	2h	0.500000	0.500000	0.600376	0.23	.	.
10	Ni	2h	0.500000	0.500000	0.802125	0.06	.	.
11	Ni	4i	0.500000	0.000000	0.097478	-0.02	.	.
12	Ni	4i	0.500000	0.000000	0.299508	0.16	.	.
13	Ni	4i	0.500000	0.000000	0.500000	0.25	.	.
14	Ni	4i	0.500000	0.000000	0.700492	0.16	.	.
15	Ni	4i	0.500000	0.000000	0.902522	-0.02	.	.
16	Ni	4i	0.000000	0.500000	0.097478	-0.02	.	.
17	Ni	4i	0.000000	0.500000	0.299508	0.16	.	.
18	Ni	4i	0.000000	0.500000	0.500000	0.25	.	.
19	Ni	2e	0.000000	0.500000	0.700492	0.16	.	.
20	Ni	2e	0.000000	0.500000	0.902522	-0.02	.	.

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	Al	2g	2	Al	2g	3.56	.
1	Al	2g	3	Al	2g	7.12	.
1	Al	2g	4	Al	2g	7.14	.
1	Al	2g	5	Cr	1a	3.57	.
1	Al	2g	6	Ni	1c	4.36	.
1	Al	2g	7	Ni	2h	2.50	.
1	Al	2g	8	Ni	2h	4.34	.
1	Al	2g	9	Ni	2h	7.56	.
1	Al	2g	10	Ni	2h	7.52	.
1	Al	2g	11	Ni	4i	2.55	.
1	Al	2g	12	Ni	4i	2.50	.
1	Al	2g	13	Ni	4i	5.63	.
1	Al	2g	14	Ni	4i	9.08	.
1	Al	2g	15	Ni	4i	5.59	.
1	Al	2g	16	Ni	4i	2.55	.
1	Al	2g	17	Ni	4i	2.50	.
1	Al	2g	18	Ni	4i	5.63	.
1	Al	2g	19	Ni	2e	9.08	.
1	Al	2g	20	Ni	2e	5.59	.
2	Al	2g	3	Al	2g	3.56	.
2	Al	2g	4	Al	2g	7.12	.
2	Al	2g	5	Cr	1a	7.13	.
2	Al	2g	6	Ni	1c	7.56	.
2	Al	2g	7	Ni	2h	4.39	.
2	Al	2g	8	Ni	2h	2.50	.
2	Al	2g	9	Ni	2h	4.36	.
2	Al	2g	10	Ni	2h	7.59	.
2	Al	2g	11	Ni	4i	5.68	.
2	Al	2g	12	Ni	4i	2.52	.
2	Al	2g	13	Ni	4i	2.51	.
2	Al	2g	14	Ni	4i	5.64	.
2	Al	2g	15	Ni	4i	9.04	.
2	Al	2g	16	Ni	4i	5.68	.
2	Al	2g	17	Ni	4i	2.52	.
2	Al	2g	18	Ni	4i	2.51	.
2	Al	2g	19	Ni	2e	5.64	.
2	Al	2g	20	Ni	2e	9.04	.
3	Al	2g	4	Al	2g	3.56	.
3	Al	2g	5	Cr	1a	7.13	.
3	Al	2g	6	Ni	1c	7.56	.
3	Al	2g	7	Ni	2h	7.59	.
3	Al	2g	8	Ni	2h	4.36	.
3	Al	2g	9	Ni	2h	2.50	.
3	Al	2g	10	Ni	2h	4.39	.
3	Al	2g	11	Ni	4i	9.04	.
3	Al	2g	12	Ni	4i	5.64	.
3	Al	2g	13	Ni	4i	2.51	.
3	Al	2g	14	Ni	4i	2.52	.
3	Al	2g	15	Ni	4i	5.68	.
3	Al	2g	16	Ni	4i	9.04	.
3	Al	2g	17	Ni	4i	5.64	.
3	Al	2g	18	Ni	4i	2.51	.
3	Al	2g	19	Ni	2e	2.52	.
3	Al	2g	20	Ni	2e	5.68	.
4	Al	2g	5	Cr	1a	3.57	.
4	Al	2g	6	Ni	1c	4.36	.
4	Al	2g	7	Ni	2h	7.52	.
4	Al	2g	8	Ni	2h	7.56	.
4	Al	2g	9	Ni	2h	4.34	.
4	Al	2g	10	Ni	2h	2.50	.
4	Al	2g	11	Ni	4i	5.59	.
4	Al	2g	12	Ni	4i	9.08	.
4	Al	2g	13	Ni	4i	5.63	.
4	Al	2g	14	Ni	4i	2.50	.
4	Al	2g	15	Ni	4i	2.55	.
4	Al	2g	16	Ni	4i	5.59	.
4	Al	2g	17	Ni	4i	9.08	.
4	Al	2g	18	Ni	4i	5.63	.
4	Al	2g	19	Ni	2e	2.50	.
4	Al	2g	20	Ni	2e	2.55	.
5	Cr	1a	6	Ni	1c	2.50	.
5	Cr	1a	7	Ni	2h	4.32	.
5	Cr	1a	8	Ni	2h	7.55	.
5	Cr	1a	9	Ni	2h	7.55	.
5	Cr	1a	10	Ni	2h	4.32	.
5	Cr	1a	11	Ni	4i	2.48	.
5	Cr	1a	12	Ni	4i	5.62	.
5	Cr	1a	13	Ni	4i	9.09	.
5	Cr	1a	14	Ni	4i	5.62	.
5	Cr	1a	15	Ni	4i	2.48	.
5	Cr	1a	16	Ni	4i	2.48	.
5	Cr	1a	17	Ni	4i	5.62	.
5	Cr	1a	18	Ni	4i	9.09	.
5	Cr	1a	19	Ni	2e	5.62	.
5	Cr	1a	20	Ni	2e	2.48	.
6	Ni	1c	7	Ni	2h	3.53	.
6	Ni	1c	8	Ni	2h	7.12	.
6	Ni	1c	9	Ni	2h	7.12	.
6	Ni	1c	10	Ni	2h	3.53	.
6	Ni	1c	11	Ni	4i	2.48	.
6	Ni	1c	12	Ni	4i	5.62	.
6	Ni	1c	13	Ni	4i	9.09	.
6	Ni	1c	14	Ni	4i	5.62	.
6	Ni	1c	15	Ni	4i	2.48	.
6	Ni	1c	16	Ni	4i	2.48	.
6	Ni	1c	17	Ni	4i	5.62	.
6	Ni	1c	18	Ni	4i	9.09	.
6	Ni	1c	19	Ni	2e	5.62	.
6	Ni	1c	20	Ni	2e	2.48	.
7	Ni	2h	8	Ni	2h	3.60	.
7	Ni	2h	9	Ni	2h	7.18	.
7	Ni	2h	10	Ni	2h	7.06	.
7	Ni	2h	11	Ni	4i	2.51	.
7	Ni	2h	12	Ni	4i	2.53	.
7	Ni	2h	13	Ni	4i	5.67	.
7	Ni	2h	14	Ni	4i	9.04	.
7	Ni	2h	15	Ni	4i	5.55	.
7	Ni	2h	16	Ni	4i	2.51	.
7	Ni	2h	17	Ni	4i	2.53	.
7	Ni	2h	18	Ni	4i	5.67	.
7	Ni	2h	19	Ni	2e	9.04	.
7	Ni	2h	20	Ni	2e	5.55	.
8	Ni	2h	9	Ni	2h	3.58	.
8	Ni	2h	10	Ni	2h	7.18	.
8	Ni	2h	11	Ni	4i	5.67	.
8	Ni	2h	12	Ni	4i	2.51	.
8	Ni	2h	13	Ni	4i	2.51	.
8	Ni	2h	14	Ni	4i	5.65	.
8	Ni	2h	15	Ni	4i	9.04	.
8	Ni	2h	16	Ni	4i	5.67	.
8	Ni	2h	17	Ni	4i	2.51	.
8	Ni	2h	18	Ni	4i	2.51	.
8	Ni	2h	19	Ni	2e	5.65	.
8	Ni	2h	20	Ni	2e	9.04	.
9	Ni	2h	10	Ni	2h	3.60	.
9	Ni	2h	11	Ni	4i	9.04	.
9	Ni	2h	12	Ni	4i	5.65	.
9	Ni	2h	13	Ni	4i	2.51	.
9	Ni	2h	14	Ni	4i	2.51	.
9	Ni	2h	15	Ni	4i	5.67	.
9	Ni	2h	16	Ni	4i	9.04	.
9	Ni	2h	17	Ni	4i	5.65	.
9	Ni	2h	18	Ni	4i	2.51	.
9	Ni	2h	19	Ni	2e	2.51	.
9	Ni	2h	20	Ni	2e	5.67	.
10	Ni	2h	11	Ni	4i	5.55	.
10	Ni	2h	12	Ni	4i	9.04	.
10	Ni	2h	13	Ni	4i	5.67	.
10	Ni	2h	14	Ni	4i	2.53	.
10	Ni	2h	15	Ni	4i	2.51	.
10	Ni	2h	16	Ni	4i	5.55	.
10	Ni	2h	17	Ni	4i	9.04	.
10	Ni	2h	18	Ni	4i	5.67	.
10	Ni	2h	19	Ni	2e	2.53	.
10	Ni	2h	20	Ni	2e	2.51	.
11	Ni	4i	12	Ni	4i	3.60	.
11	Ni	4i	13	Ni	4i	7.18	.
11	Ni	4i	14	Ni	4i	7.08	.
11	Ni	4i	15	Ni	4i	3.48	.
11	Ni	4i	16	Ni	4i	2.50	.
11	Ni	4i	17	Ni	4i	4.38	.
11	Ni	4i	18	Ni	4i	7.60	.
11	Ni	4i	19	Ni	2e	7.51	.
11	Ni	4i	20	Ni	2e	4.28	.
12	Ni	4i	13	Ni	4i	3.57	.
12	Ni	4i	14	Ni	4i	7.15	.
12	Ni	4i	15	Ni	4i	7.08	.
12	Ni	4i	16	Ni	4i	4.38	.
12	Ni	4i	17	Ni	4i	2.50	.
12	Ni	4i	18	Ni	4i	4.36	.
12	Ni	4i	19	Ni	2e	7.57	.
12	Ni	4i	20	Ni	2e	7.51	.
13	Ni	4i	14	Ni	4i	3.57	.
13	Ni	4i	15	Ni	4i	7.18	.
13	Ni	4i	16	Ni	4i	7.60	.
13	Ni	4i	17	Ni	4i	4.36	.
13	Ni	4i	18	Ni	4i	2.50	.
13	Ni	4i	19	Ni	2e	4.36	.
13	Ni	4i	20	Ni	2e	7.60	.
14	Ni	4i	15	Ni	4i	3.60	.
14	Ni	4i	16	Ni	4i	7.51	.
14	Ni	4i	17	Ni	4i	7.57	.
14	Ni	4i	18	Ni	4i	4.36	.
14	Ni	4i	19	Ni	2e	2.50	.
14	Ni	4i	20	Ni	2e	4.38	.
15	Ni	4i	16	Ni	4i	4.28	.
15	Ni	4i	17	Ni	4i	7.51	.
15	Ni	4i	18	Ni	4i	7.60	.
15	Ni	4i	19	Ni	2e	4.38	.
15	Ni	4i	20	Ni	2e	2.50	.
16	Ni	4i	17	Ni	4i	3.60	.
16	Ni	4i	18	Ni	4i	7.18	.
16	Ni	4i	19	Ni	2e	7.08	.
16	Ni	4i	20	Ni	2e	3.48	.
17	Ni	4i	18	Ni	4i	3.57	.
17	Ni	4i	19	Ni	2e	7.15	.
17	Ni	4i	20	Ni	2e	7.08	.
18	Ni	4i	19	Ni	2e	3.57	.
18	Ni	4i	20	Ni	2e	7.18	.
19	Ni	2e	20	Ni	2e	3.60	.

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:

Diagram is not available for this entry.

Individual exchange parameters:

Diagram is not available for this entry.

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)

Material:

Al4CrNi15

ID:

MMD-3316

Explore database:

Compounds with the same formula: Al4CrNi15 (1 entry found)

Compounds with the same elements: Al-Cr-Ni (3 entries found)

Space group:

Crystal system

tetragonal

Space group number

123

Hermann-Mauguin

P4/mmm

Hall

-P 4 2

Point group

4/mmm

Structure data:

Normalized formula

Al4CrNi15

The number of formula units per unit cell

1

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

9

Structure search

MP

Lattice parameters:

a (Å)

3.5334

b (Å)

3.5334

c (Å)

17.8271

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

222.569

Density (g/cm3)

7.762

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-355.9 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Related structures:

Compounds with the same formula: Al4CrNi15

1 entry found

Compounds with the same elements: Al-Cr-Ni

3 entries found

Binary compounds in Al-Cr system

4 entries found

Binary compounds in Al-Ni system

13 entries found

Binary compounds in Cr-Ni system

13 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

2.75 μB/cell

Averaged magnetic moment

0.14 μB/atom

Magnetic polarization, Js = μ0Ms

0.14 T (= 111.4 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:

Al₄CrNi₁₅

Compounds with the same formula: Al₄CrNi₁₅ (1 entry found)

Al₄CrNi₁₅

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Al₄CrNi₁₅

2.75 μ_B/cell

0.14 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.14 T (= 111.4 emu/cm³)

Curie temperature, T_C