Al3Ni2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1057 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Al3Ni2

MP-ID

mp-1057

Elements

Sites

Density

4.8838

g/cm³

Volume

67.44

Å³

Cell a

3.9942

Cell b

3.9942

Cell c

4.8809

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
18.18	4.8809	58.3	(0,0,0,1)
25.76	3.4591	39.4	(1,0,-1,0)
25.76	3.4591	19.7	(0,1,-1,0)
31.71	2.8222	29.6	(1,0,-1,1)
31.71	2.8222	14.8	(0,1,-1,1)
45.41	1.9971	42.7	(2,-1,-1,0)
45.41	1.9971	42.7	(1,-2,1,0)
45.41	1.9971	42.7	(1,1,-2,0)
45.49	1.9941	100.0	(1,0,-1,2)
45.49	1.9941	50.0	(0,1,-1,2)
49.30	1.8484	8.0	(2,-1,-1,1)
49.30	1.8484	8.0	(1,-2,1,1)
49.30	1.8484	8.0	(1,1,-2,1)
52.94	1.7295	2.5	(2,-2,0,0)
52.94	1.7295	5.0	(2,0,-2,0)
56.44	1.6302	2.6	(2,-2,0,1)
56.44	1.6302	2.6	(2,0,-2,1)
56.44	1.6302	2.6	(0,2,-2,1)
63.15	1.4722	3.0	(1,-1,0,3)
63.15	1.4722	6.0	(1,0,-1,3)
66.23	1.4111	15.3	(2,-2,0,2)
66.23	1.4111	15.3	(2,0,-2,2)
66.23	1.4111	15.3	(0,2,-2,2)
72.27	1.3074	1.8	(3,-1,-2,0)

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Energy Properties

Formation Energy/atom

-0.64422

eV/atom

Energy/atom

-9.47616

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.4762

eV/atom

Volume/atom

13.49

Å³

c/a Ratio

1.2220

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

131.240

GPa

G_VRH

87.345

GPa

Young's Modulus E

214.458

GPa

Poisson Ratio ν

0.228

Pugh Ratio K/G

1.503

Vickers Hardness Est.

13.973

GPa

Ductility

Ductile

Anisotropy

0.100

Lame λ

73.010

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.600

Element Family

N/A

Solute Fraction

0.400

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.877

Family

Al-based Alloy

Matrix Element

Al · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1000

Homogeneous Poisson ν

0.2280

Debye Temperature

585.6

Sound Velocity

4,683.0

m/s

Homogeneity

0.2280

Related Tasks

Related computation task IDs (5)

aaacivyr aaadrgtw aaaeimqb aaaeuufs aaafwxcl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1057

Reference Citation

The crystal structure and related material properties of Al3Ni2 were obtained from the Materials Project database (MP-ID: mp-1057, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Al3Ni2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99419600
_cell_length_b   3.99419546
_cell_length_c   4.88086200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00002106
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Ni2
_chemical_formula_sum   'Al3 Ni2'
_cell_volume   67.43506091
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Al  Al0  1  0.00000000  0.00000000  0.00000000  1.0
  Al  Al1  1  0.33333300  0.66666700  0.64808300  1.0
  Al  Al2  1  0.66666700  0.33333300  0.35191700  1.0
  Ni  Ni3  1  0.33333300  0.66666700  0.14657200  1.0
  Ni  Ni4  1  0.66666700  0.33333300  0.85342800  1.0

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