AlNi3

Traditional Materials TRA

MP-ID: mp-1183232 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

AlNi3

MP-ID

mp-1183232

Elements

Sites

Density

7.6816

g/cm³

Volume

87.79

Å³

Cell a

5.0091

Cell b

5.0091

Cell c

4.0403

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

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
20.47	4.3380	6.5	(0,1,-1,0)
20.47	4.3380	6.5	(1,0,-1,0)
20.47	4.3379	6.5	(1,-1,0,0)
30.23	2.9566	9.6	(0,1,-1,1)
30.23	2.9566	9.6	(1,0,-1,1)
30.23	2.9565	9.6	(1,-1,0,1)
35.85	2.5046	4.5	(1,1,-2,0)
35.85	2.5045	4.5	(1,-2,1,0)
35.85	2.5045	4.5	(2,-1,-1,0)
41.64	2.1690	25.0	(0,2,-2,0)
41.64	2.1690	25.0	(2,0,-2,0)
41.64	2.1690	25.0	(2,-2,0,0)
44.87	2.0201	80.1	(0,0,0,2)
47.58	1.9110	100.0	(0,2,-2,1)
47.58	1.9110	100.0	(2,0,-2,1)
47.58	1.9110	100.0	(2,-2,0,1)
49.79	1.8313	1.2	(0,1,-1,2)
49.79	1.8313	1.2	(1,0,-1,2)
49.79	1.8313	1.2	(1,-1,0,2)
58.72	1.5724	1.9	(1,1,-2,2)
58.72	1.5724	1.9	(1,-2,1,2)
58.72	1.5724	1.9	(2,-1,-1,2)
60.98	1.5193	1.6	(1,2,-3,1)
60.98	1.5193	1.6	(2,1,-3,1)

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Energy Properties

Formation Energy/atom

-0.40520

eV/atom

Energy/atom

-11.07451

eV/atom

Energy above Hull

0.0212

eV/atom

Uncorrected Energy

-11.0745

eV/atom

Volume/atom

10.97

Å³

c/a Ratio

0.8066

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.8528

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.021100

μB/Å³

Elastic Properties

Elastic data not available

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

0.917

Family

Ni-based Alloy

Matrix Element

Ni · 0.750

Related Tasks

Related computation task IDs (5)

aaadopvg aaadvwax aaaekwyv aaaesoyr aaafbdaa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1183232

Reference Citation

The crystal structure and related material properties of AlNi3 were obtained from the Materials Project database (MP-ID: mp-1183232, 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_AlNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.00904805
_cell_length_b   5.00905276
_cell_length_c   4.04025638
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99824497
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlNi3
_chemical_formula_sum   'Al2 Ni6'
_cell_volume   87.79262614
_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  0.33333283  0.66666776  0.75000000  1.0
  Al  Al1  1  0.66666864  0.33333326  0.25000000  1.0
  Ni  Ni2  1  0.16428564  0.32852357  0.25000000  1.0
  Ni  Ni3  1  0.67147385  0.83571658  0.25000000  1.0
  Ni  Ni4  1  0.16425479  0.83575104  0.25000000  1.0
  Ni  Ni5  1  0.83571212  0.67147423  0.75000000  1.0
  Ni  Ni6  1  0.32853152  0.16428527  0.75000000  1.0
  Ni  Ni7  1  0.83574161  0.16424829  0.75000000  1.0

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