AlNi3

Traditional Materials TRA

MP-ID: mp-672232 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

AlNi3

MP-ID

mp-672232

Elements

Sites

Density

7.6647

g/cm³

Volume

43.99

Å³

Cell a

3.9624

Cell b

3.9624

Cell c

3.9624

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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 24)

2θ	d (Å)	I	hkl
27.57	3.2354	12.1	(1,0,0)
27.57	3.2354	6.1	(0,1,0)
27.57	3.2352	6.1	(1,1,1)
31.94	2.8019	4.2	(1,0,1)
31.94	2.8019	4.2	(0,1,1)
31.94	2.8019	4.2	(1,1,0)
45.80	1.9813	50.0	(1,-1,0)
45.80	1.9813	100.0	(1,0,-1)
45.80	1.9812	50.0	(1,1,2)
45.80	1.9812	50.0	(2,1,1)
45.80	1.9812	50.0	(1,2,1)
54.29	1.6897	1.7	(1,-1,1)
54.29	1.6896	1.7	(1,0,2)
66.77	1.4010	14.9	(2,0,2)
66.77	1.4010	14.9	(0,2,2)
66.77	1.4009	14.9	(2,2,0)
84.74	1.1439	7.4	(2,-1,-1)
84.74	1.1439	7.4	(1,-2,1)
84.74	1.1439	7.4	(1,1,-2)
84.75	1.1439	14.8	(1,0,3)
84.75	1.1439	7.4	(3,0,1)
84.75	1.1439	7.4	(0,3,1)
84.75	1.1439	7.4	(3,1,0)
84.75	1.1439	7.4	(1,3,0)

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Energy Properties

Formation Energy/atom

-0.35437

eV/atom

Energy/atom

-11.02368

eV/atom

Energy above Hull

0.0721

eV/atom

Uncorrected Energy

-11.0237

eV/atom

Volume/atom

11.00

Å³

c/a Ratio

1.0000

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

177.562

GPa

G_VRH

11.728

GPa

Young's Modulus E

34.426

GPa

Poisson Ratio ν

0.468

Pugh Ratio K/G

15.140

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

-12.331

Lame λ

169.743

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.883

Family

Ni-based Alloy

Matrix Element

Ni · 0.750

Related Tasks

Related computation task IDs (5)

aaadnoxa aaadtquz aaaekvkn aaaetrmk aaafckob

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-672232

Reference Citation

The crystal structure and related material properties of AlNi3 were obtained from the Materials Project database (MP-ID: mp-672232, 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_AlNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.96234744
_cell_length_b   3.96234640
_cell_length_c   3.96237885
_cell_angle_alpha   60.00346855
_cell_angle_beta   60.00346533
_cell_angle_gamma   60.00423781
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlNi3
_chemical_formula_sum   'Al1 Ni3'
_cell_volume   43.99290677
_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  0.00000002  -0.00000000  -0.00000000  1.0
  Ni  Ni1  1  0.75000010  0.74999896  0.75000130  1.0
  Ni  Ni2  1  0.49999998  0.50000000  0.50000000  1.0
  Ni  Ni3  1  0.24999991  0.25000104  0.24999870  1.0

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