LiCdAs

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1018135 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

LiCdAs

MP-ID

mp-1018135

Elements

Sites

Density

5.2174

g/cm³

Volume

61.83

Å³

Cell a

4.4386

Cell b

4.4386

Cell c

4.4386

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

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 11)

2θ	d (Å)	I	hkl
24.56	3.6241	100.0	(1,0,0)
28.44	3.1385	5.2	(1,1,0)
40.65	2.2193	84.3	(2,1,1)
48.07	1.8926	47.4	(2,2,1)
50.36	1.8120	1.3	(2,0,0)
58.85	1.5693	13.7	(2,2,0)
64.73	1.4401	18.8	(3,1,1)
66.63	1.4036	1.6	(3,2,1)
73.98	1.2813	27.4	(3,1,0)
79.31	1.2080	14.0	(3,3,1)
88.01	1.1096	8.9	(4,2,2)

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Energy Properties

Formation Energy/atom

-0.46004

eV/atom

Energy/atom

-2.97306

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.9951

eV/atom

Volume/atom

20.61

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

46.596

GPa

G_VRH

29.670

GPa

Young's Modulus E

73.425

GPa

Poisson Ratio ν

0.237

Pugh Ratio K/G

1.570

Vickers Hardness Est.

5.570

GPa

Ductility

Ductile

Anisotropy

0.094

Lame λ

26.816

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.3980

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.352%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4926

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.353

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.350

Family

Li-rich Multi-Component

Matrix Element

Li · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0940

Homogeneous Poisson ν

0.2370

Debye Temperature

337.6

Sound Velocity

2,643.6

m/s

Homogeneity

0.2370

Related Tasks

Related computation task IDs (5)

aaacimgm aaadrmir aaaeilmo aaaeuknm aaafjgqz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018135

Reference Citation

The crystal structure and related material properties of LiCdAs were obtained from the Materials Project database (MP-ID: mp-1018135, 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_LiCdAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.43856606
_cell_length_b   4.43856606
_cell_length_c   4.43856606
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCdAs
_chemical_formula_sum   'Li1 Cd1 As1'
_cell_volume   61.83196751
_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  0.50000000  0.50000000  0.50000000  1.0
  Cd  Cd1  1  0.00000000  0.00000000  0.00000000  1.0
  As  As2  1  0.75000000  0.75000000  0.75000000  1.0

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