AlNi2

Traditional Materials TRA

MP-ID: mp-1025044 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

AlNi2

MP-ID

mp-1025044

Elements

Sites

Density

7.1481

g/cm³

Volume

67.07

Å³

Cell a

3.9740

Cell b

3.9740

Cell c

4.9043

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

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 15)

2θ	d (Å)	I	hkl
18.09	4.9043	3.6	(0,0,0,1)
25.89	3.4416	6.7	(1,0,-1,0)
31.76	2.8171	21.2	(1,0,-1,1)
45.41	1.9971	100.0	(1,0,-1,2)
45.66	1.9870	95.6	(2,-1,-1,0)
49.49	1.8416	1.5	(2,-1,-1,1)
56.69	1.6237	3.6	(2,0,-2,1)
62.94	1.4766	1.1	(1,0,-1,3)
66.37	1.4086	29.8	(2,0,-2,2)
75.28	1.2624	1.3	(2,-1,-1,3)
75.63	1.2573	1.8	(3,-1,-2,1)
83.75	1.1550	12.6	(1,0,-1,4)
84.27	1.1491	29.4	(3,-1,-2,2)
84.44	1.1472	9.5	(3,0,-3,0)
84.44	1.1472	4.8	(3,-3,0,0)

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Energy Properties

Formation Energy/atom

-0.49006

eV/atom

Energy/atom

-10.72191

eV/atom

Energy above Hull

0.0276

eV/atom

Uncorrected Energy

-10.7219

eV/atom

Volume/atom

11.18

Å³

c/a Ratio

1.2341

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

170.075

GPa

G_VRH

37.020

GPa

Young's Modulus E

103.547

GPa

Poisson Ratio ν

0.399

Pugh Ratio K/G

4.594

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

-139.896

Lame λ

145.395

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.894

Family

Ni-based Alloy

Matrix Element

Ni · 0.667

Related Tasks

Related computation task IDs (5)

aaadonkw aaadwfvf aaaelbnf aaaeqmdi aaafblvr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025044

Reference Citation

The crystal structure and related material properties of AlNi2 were obtained from the Materials Project database (MP-ID: mp-1025044, 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

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Raw CIF Data

# generated using pymatgen
data_AlNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.97400285
_cell_length_b   3.97400285
_cell_length_c   4.90425882
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999415
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlNi2
_chemical_formula_sum   'Al2 Ni4'
_cell_volume   67.07495458
_cell_formula_units_Z   2
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  0.66666700  0.33333300  0.81012594  1.0
  Al  Al1  1  0.33333300  0.66666700  0.18987406  1.0
  Ni  Ni2  1  0.66666700  0.33333300  0.31488996  1.0
  Ni  Ni3  1  0.33333300  0.66666700  0.68510904  1.0
  Ni  Ni4  1  0.00000000  0.00000000  0.50000000  1.0
  Ni  Ni5  1  0.00000000  0.00000000  0.00000000  1.0

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