LiAl2Rh

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30821 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

LiAl2Rh

MP-ID

mp-30821

Elements

Sites

Density

5.0639

g/cm³

Volume

53.72

Å³

Cell a

4.2352

Cell b

4.2352

Cell c

4.2352

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 19)

2θ	d (Å)	I	hkl
25.76	3.4580	100.0	(1,0,0)
29.83	2.9947	16.1	(1,1,0)
42.70	2.1176	67.6	(1,0,-1)
42.70	2.1176	33.8	(2,1,1)
50.54	1.8059	26.8	(1,1,-1)
50.54	1.8059	19.1	(2,1,0)
52.96	1.7290	3.2	(2,0,0)
52.96	1.7290	1.1	(2,2,2)
61.98	1.4974	16.5	(2,2,0)
68.26	1.3741	1.5	(1,0,-2)
68.26	1.3741	13.7	(2,0,-1)
68.26	1.3741	3.0	(3,2,2)
70.29	1.3393	2.2	(2,1,-1)
70.29	1.3393	3.1	(1,2,-1)
78.18	1.2226	24.8	(2,-1,-1)
78.18	1.2226	8.3	(3,3,2)
83.95	1.1527	6.1	(3,0,0)
83.95	1.1527	6.1	(3,2,0)
83.95	1.1527	1.7	(3,3,1)

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Energy Properties

Formation Energy/atom

-0.76172

eV/atom

Energy/atom

-10.75850

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.7585

eV/atom

Volume/atom

13.43

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

119.342

GPa

G_VRH

55.198

GPa

Young's Modulus E

143.474

GPa

Poisson Ratio ν

0.300

Pugh Ratio K/G

2.162

Vickers Hardness Est.

5.477

GPa

Ductility

Brittle

Anisotropy

2.666

Lame λ

82.543

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

0.3932

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.450%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4597

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.052

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

2.6660

Homogeneous Poisson ν

0.3000

Debye Temperature

461.8

Sound Velocity

3,687.6

m/s

Homogeneity

0.3000

Related Tasks

Related computation task IDs (3)

aaacbram aaadrdjp aaaehksp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30821

Reference Citation

The crystal structure and related material properties of LiAl2Rh were obtained from the Materials Project database (MP-ID: mp-30821, 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_LiAl2Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.23519075
_cell_length_b   4.23519068
_cell_length_c   4.23519100
_cell_angle_alpha   60.00000529
_cell_angle_beta   60.00000589
_cell_angle_gamma   60.00000784
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAl2Rh
_chemical_formula_sum   'Li1 Al2 Rh1'
_cell_volume   53.71604259
_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
  Li  Li0  1  0.00000000  0.00000000  0.00000000  1.0
  Al  Al1  1  0.25000000  0.25000000  0.25000000  1.0
  Al  Al2  1  0.75000000  0.75000000  0.75000000  1.0
  Rh  Rh3  1  0.50000000  0.50000000  0.50000000  1.0

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