Al2NiRu

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-867775 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Al2NiRu

MP-ID

mp-867775

Elements

Sites

Density

7.1118

g/cm³

Volume

49.90

Å³

Cell a

4.1325

Cell b

4.1325

Cell c

4.1325

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

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 18)

2θ	d (Å)	I	hkl
26.41	3.3742	11.7	(1,0,0)
26.41	3.3742	3.9	(1,1,1)
30.59	2.9221	72.5	(1,1,0)
43.81	2.0663	100.0	(1,0,-1)
43.81	2.0663	100.0	(2,1,1)
51.89	1.7621	1.9	(1,1,-1)
51.89	1.7621	3.7	(2,1,0)
51.89	1.7621	1.2	(2,1,2)
54.38	1.6871	9.1	(2,0,0)
54.38	1.6871	4.6	(0,0,2)
54.38	1.6871	4.6	(2,2,2)
63.69	1.4611	31.6	(2,2,0)
70.20	1.3408	1.6	(2,0,-1)
72.30	1.3068	11.0	(2,1,-1)
72.30	1.3068	11.0	(3,2,1)
80.52	1.1930	15.8	(2,-1,-1)
80.52	1.1930	31.6	(3,1,0)
80.52	1.1930	15.8	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.74355

eV/atom

Energy/atom

-13.46116

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.4612

eV/atom

Volume/atom

12.48

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

180.486

GPa

G_VRH

83.722

GPa

Young's Modulus E

217.531

GPa

Poisson Ratio ν

0.299

Pugh Ratio K/G

2.156

Vickers Hardness Est.

7.854

GPa

Ductility

Brittle

Anisotropy

0.711

Lame λ

124.671

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.7214

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.766%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2450

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.579

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.674

Family

Al-based Alloy

Matrix Element

Al · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.7110

Homogeneous Poisson ν

0.2990

Debye Temperature

491.8

Sound Velocity

3,832.0

m/s

Homogeneity

0.2990

Related Tasks

Related computation task IDs (5)

aaadnsyt aaadwkyt aaaemcuf aaaetuay aaafsiap

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867775

Reference Citation

The crystal structure and related material properties of Al2NiRu were obtained from the Materials Project database (MP-ID: mp-867775, 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_Al2NiRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.13251031
_cell_length_b   4.13251033
_cell_length_c   4.13251035
_cell_angle_alpha   60.00041846
_cell_angle_beta   60.00041744
_cell_angle_gamma   60.00041976
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2NiRu
_chemical_formula_sum   'Al2 Ni1 Ru1'
_cell_volume   49.90349546
_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  0.50000065  0.50000065  0.50000065  1.0
  Al  Al1  1  0.00000014  0.00000014  0.00000014  1.0
  Ni  Ni2  1  0.24999920  0.24999919  0.24999919  1.0
  Ru  Ru3  1  0.75000001  0.75000001  0.75000001  1.0

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