NovoMag Database

Material:

YAl₃Ni

ID:

MMD-3417

Explore database:

Compounds with the same formula: YAl₃Ni (1 entry found)

Compounds with the same elements: Y-Al-Ni (10 entries found)

Space group:

Crystal system	orthorhombic
Space group number	62
Hermann-Mauguin	Pnma
Hall	-P 2ac 2n
Point group	mmm

Structure data:

Normalized formula	YAl₃Ni
The number of formula units per unit cell	4
The total number of atoms per unit cell	20
The number of inequivalent sites per unit cell	5
Structure search	MP

Lattice parameters:

a (Å)	8.1566
b (Å)	4.0514
c (Å)	10.6467
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	351.827
Density (g/cm³)	4.315

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-604.8 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: YAl₃Ni	1 entry found
Compounds with the same elements: Y-Al-Ni	10 entries found
Binary compounds in Y-Al system	No entries found
Binary compounds in Y-Ni system	11 entries found
Binary compounds in Al-Ni system	13 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	0.01 μ_B/cell
Averaged magnetic moment	0.00 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.00 T (= 0.0 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	Y	4c	0.250000	0.185468	0.991056	0.00	.	.
2	Y	4c	0.750000	0.314532	0.491056	0.00	.	.
3	Y	4c	0.250000	0.685468	0.508944	0.00	.	.
4	Y	4c	0.750000	0.814532	0.008944	0.00	.	.
5	Al	4c	0.750000	0.444587	0.916559	-0.00	.	.
6	Al	4c	0.250000	0.555413	0.083441	-0.00	.	.
7	Al	4c	0.750000	0.944587	0.583441	-0.00	.	.
8	Al	4c	0.250000	0.055413	0.416559	-0.00	.	.
9	Al	4c	0.750000	0.614815	0.286037	0.00	.	.
10	Al	4c	0.250000	0.885185	0.786037	0.00	.	.
11	Al	4c	0.750000	0.114815	0.213963	0.00	.	.
12	Al	4c	0.250000	0.355899	0.277969	-0.00	.	.
13	Al	4c	0.750000	0.644101	0.722031	-0.00	.	.
14	Al	4c	0.250000	0.855899	0.222031	-0.00	.	.
15	Al	4c	0.250000	0.385185	0.713963	0.00	.	.
16	Al	4c	0.750000	0.144101	0.777969	-0.00	.	.
17	Ni	4c	0.750000	0.894061	0.356836	0.00	.	.
18	Ni	4c	0.750000	0.394061	0.143164	0.00	.	.
19	Ni	4c	0.250000	0.605939	0.856836	0.00	.	.
20	Ni	4c	0.250000	0.105939	0.643164	0.00	.	.

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	Y	4c	2	Y	4c	6.73	.
1	Y	4c	3	Y	4c	5.52	.
1	Y	4c	4	Y	4c	4.35	.
1	Y	4c	5	Al	4c	4.29	.
1	Y	4c	6	Al	4c	1.79	.
1	Y	4c	7	Al	4c	6.03	.
1	Y	4c	8	Al	4c	4.56	.
1	Y	4c	9	Al	4c	5.43	.
1	Y	4c	10	Al	4c	2.50	.
1	Y	4c	11	Al	4c	4.73	.
1	Y	4c	12	Al	4c	3.13	.
1	Y	4c	13	Al	4c	5.32	.
1	Y	4c	14	Al	4c	2.80	.
1	Y	4c	15	Al	4c	3.06	.
1	Y	4c	16	Al	4c	4.67	.
1	Y	4c	17	Ni	4c	5.76	.
1	Y	4c	18	Ni	4c	4.47	.
1	Y	4c	19	Ni	4c	2.22	.
1	Y	4c	20	Ni	4c	3.72	.
2	Y	4c	3	Y	4c	4.35	.
2	Y	4c	4	Y	4c	5.52	.
2	Y	4c	5	Al	4c	4.56	.
2	Y	4c	6	Al	4c	6.03	.
2	Y	4c	7	Al	4c	1.79	.
2	Y	4c	8	Al	4c	4.29	.
2	Y	4c	9	Al	4c	2.50	.
2	Y	4c	10	Al	4c	5.43	.
2	Y	4c	11	Al	4c	3.06	.
2	Y	4c	12	Al	4c	4.67	.
2	Y	4c	13	Al	4c	2.80	.
2	Y	4c	14	Al	4c	5.32	.
2	Y	4c	15	Al	4c	4.73	.
2	Y	4c	16	Al	4c	3.13	.
2	Y	4c	17	Ni	4c	2.22	.
2	Y	4c	18	Ni	4c	3.72	.
2	Y	4c	19	Ni	4c	5.76	.
2	Y	4c	20	Ni	4c	4.47	.
3	Y	4c	4	Y	4c	6.73	.
3	Y	4c	5	Al	4c	6.03	.
3	Y	4c	6	Al	4c	4.56	.
3	Y	4c	7	Al	4c	4.29	.
3	Y	4c	8	Al	4c	1.79	.
3	Y	4c	9	Al	4c	4.73	.
3	Y	4c	10	Al	4c	3.06	.
3	Y	4c	11	Al	4c	5.43	.
3	Y	4c	12	Al	4c	2.80	.
3	Y	4c	13	Al	4c	4.67	.
3	Y	4c	14	Al	4c	3.13	.
3	Y	4c	15	Al	4c	2.50	.
3	Y	4c	16	Al	4c	5.32	.
3	Y	4c	17	Ni	4c	4.47	.
3	Y	4c	18	Ni	4c	5.76	.
3	Y	4c	19	Ni	4c	3.72	.
3	Y	4c	20	Ni	4c	2.22	.
4	Y	4c	5	Al	4c	1.79	.
4	Y	4c	6	Al	4c	4.29	.
4	Y	4c	7	Al	4c	4.56	.
4	Y	4c	8	Al	4c	6.03	.
4	Y	4c	9	Al	4c	3.06	.
4	Y	4c	10	Al	4c	4.73	.
4	Y	4c	11	Al	4c	2.50	.
4	Y	4c	12	Al	4c	5.32	.
4	Y	4c	13	Al	4c	3.13	.
4	Y	4c	14	Al	4c	4.67	.
4	Y	4c	15	Al	4c	5.43	.
4	Y	4c	16	Al	4c	2.80	.
4	Y	4c	17	Ni	4c	3.72	.
4	Y	4c	18	Ni	4c	2.22	.
4	Y	4c	19	Ni	4c	4.47	.
4	Y	4c	20	Ni	4c	5.76	.
5	Al	4c	6	Al	4c	4.47	.
5	Al	4c	7	Al	4c	4.08	.
5	Al	4c	8	Al	4c	6.89	.
5	Al	4c	9	Al	4c	3.99	.
5	Al	4c	10	Al	4c	4.66	.
5	Al	4c	11	Al	4c	3.44	.
5	Al	4c	12	Al	4c	5.62	.
5	Al	4c	13	Al	4c	2.22	.
5	Al	4c	14	Al	4c	5.48	.
5	Al	4c	15	Al	4c	4.62	.
5	Al	4c	16	Al	4c	1.91	.
5	Al	4c	17	Ni	4c	5.03	.
5	Al	4c	18	Ni	4c	2.42	.
5	Al	4c	19	Ni	4c	4.18	.
5	Al	4c	20	Ni	4c	5.19	.
6	Al	4c	7	Al	4c	6.89	.
6	Al	4c	8	Al	4c	4.08	.
6	Al	4c	9	Al	4c	4.62	.
6	Al	4c	10	Al	4c	3.44	.
6	Al	4c	11	Al	4c	4.66	.
6	Al	4c	12	Al	4c	2.22	.
6	Al	4c	13	Al	4c	5.62	.
6	Al	4c	14	Al	4c	1.91	.
6	Al	4c	15	Al	4c	3.99	.
6	Al	4c	16	Al	4c	5.48	.
6	Al	4c	17	Ni	4c	5.19	.
6	Al	4c	18	Ni	4c	4.18	.
6	Al	4c	19	Ni	4c	2.42	.
6	Al	4c	20	Ni	4c	5.03	.
7	Al	4c	8	Al	4c	4.47	.
7	Al	4c	9	Al	4c	3.44	.
7	Al	4c	10	Al	4c	4.62	.
7	Al	4c	11	Al	4c	3.99	.
7	Al	4c	12	Al	4c	5.48	.
7	Al	4c	13	Al	4c	1.91	.
7	Al	4c	14	Al	4c	5.62	.
7	Al	4c	15	Al	4c	4.66	.
7	Al	4c	16	Al	4c	2.22	.
7	Al	4c	17	Ni	4c	2.42	.
7	Al	4c	18	Ni	4c	5.03	.
7	Al	4c	19	Ni	4c	5.19	.
7	Al	4c	20	Ni	4c	4.18	.
8	Al	4c	9	Al	4c	4.66	.
8	Al	4c	10	Al	4c	3.99	.
8	Al	4c	11	Al	4c	4.62	.
8	Al	4c	12	Al	4c	1.91	.
8	Al	4c	13	Al	4c	5.48	.
8	Al	4c	14	Al	4c	2.22	.
8	Al	4c	15	Al	4c	3.44	.
8	Al	4c	16	Al	4c	5.62	.
8	Al	4c	17	Ni	4c	4.18	.
8	Al	4c	18	Ni	4c	5.19	.
8	Al	4c	19	Ni	4c	5.03	.
8	Al	4c	20	Ni	4c	2.42	.
9	Al	4c	10	Al	4c	6.79	.
9	Al	4c	11	Al	4c	2.17	.
9	Al	4c	12	Al	4c	4.21	.
9	Al	4c	13	Al	4c	4.64	.
9	Al	4c	14	Al	4c	4.25	.
9	Al	4c	15	Al	4c	6.19	.
9	Al	4c	16	Al	4c	5.57	.
9	Al	4c	17	Ni	4c	1.36	.
9	Al	4c	18	Ni	4c	1.76	.
9	Al	4c	19	Ni	4c	6.12	.
9	Al	4c	20	Ni	4c	5.92	.
10	Al	4c	11	Al	4c	6.19	.
10	Al	4c	12	Al	4c	5.57	.
10	Al	4c	13	Al	4c	4.25	.
10	Al	4c	14	Al	4c	4.64	.
10	Al	4c	15	Al	4c	2.17	.
10	Al	4c	16	Al	4c	4.21	.
10	Al	4c	17	Ni	4c	6.12	.
10	Al	4c	18	Ni	4c	5.92	.
10	Al	4c	19	Ni	4c	1.36	.
10	Al	4c	20	Ni	4c	1.76	.
11	Al	4c	12	Al	4c	4.25	.
11	Al	4c	13	Al	4c	5.57	.
11	Al	4c	14	Al	4c	4.21	.
11	Al	4c	15	Al	4c	6.79	.
11	Al	4c	16	Al	4c	4.64	.
11	Al	4c	17	Ni	4c	1.76	.
11	Al	4c	18	Ni	4c	1.36	.
11	Al	4c	19	Ni	4c	5.92	.
11	Al	4c	20	Ni	4c	6.12	.
12	Al	4c	13	Al	4c	6.35	.
12	Al	4c	14	Al	4c	2.11	.
12	Al	4c	15	Al	4c	4.64	.
12	Al	4c	16	Al	4c	6.76	.
12	Al	4c	17	Ni	4c	4.56	.
12	Al	4c	18	Ni	4c	4.33	.
12	Al	4c	19	Ni	4c	4.60	.
12	Al	4c	20	Ni	4c	4.02	.
13	Al	4c	14	Al	4c	6.76	.
13	Al	4c	15	Al	4c	4.21	.
13	Al	4c	16	Al	4c	2.11	.
13	Al	4c	17	Ni	4c	4.02	.
13	Al	4c	18	Ni	4c	4.60	.
13	Al	4c	19	Ni	4c	4.33	.
13	Al	4c	20	Ni	4c	4.56	.
14	Al	4c	15	Al	4c	5.57	.
14	Al	4c	16	Al	4c	6.35	.
14	Al	4c	17	Ni	4c	4.33	.
14	Al	4c	18	Ni	4c	4.56	.
14	Al	4c	19	Ni	4c	4.02	.
14	Al	4c	20	Ni	4c	4.60	.
15	Al	4c	16	Al	4c	4.25	.
15	Al	4c	17	Ni	4c	5.92	.
15	Al	4c	18	Ni	4c	6.12	.
15	Al	4c	19	Ni	4c	1.76	.
15	Al	4c	20	Ni	4c	1.36	.
16	Al	4c	17	Ni	4c	4.60	.
16	Al	4c	18	Ni	4c	4.02	.
16	Al	4c	19	Ni	4c	4.56	.
16	Al	4c	20	Ni	4c	4.33	.
17	Ni	4c	18	Ni	4c	3.05	.
17	Ni	4c	19	Ni	4c	6.81	.
17	Ni	4c	20	Ni	4c	5.16	.
18	Ni	4c	19	Ni	4c	5.16	.
18	Ni	4c	20	Ni	4c	6.81	.
19	Ni	4c	20	Ni	4c	3.05	.

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:

YAl3Ni

ID:

MMD-3417

Explore database:

Compounds with the same formula: YAl3Ni (1 entry found)

Compounds with the same elements: Y-Al-Ni (10 entries found)

Space group:

Crystal system

orthorhombic

Space group number

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

YAl3Ni

The number of formula units per unit cell

4

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

8.1566

b (Å)

4.0514

c (Å)

10.6467

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

351.827

Density (g/cm3)

4.315

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-604.8 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Related structures:

Compounds with the same formula: YAl3Ni

1 entry found

Compounds with the same elements: Y-Al-Ni

10 entries found

Binary compounds in Y-Al system

No entries found

Binary compounds in Y-Ni system

11 entries found

Binary compounds in Al-Ni system

13 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.01 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 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:

YAl₃Ni

Compounds with the same formula: YAl₃Ni (1 entry found)

YAl₃Ni

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: YAl₃Ni

0.01 μ_B/cell

0.00 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.00 T (= 0.0 emu/cm³)

Curie temperature, T_C