Basic Information
Formula
LiCdAs
MP-ID
mp-1009006
Elements
3
Sites
3
Density
5.6011
g/cm³
Volume
57.60
ų
Cell a
4.3348
Å
Cell b
4.3348
Å
Cell c
4.3348
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 9)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 25.16 | 3.5393 | 7.8 | (1,1,1) |
| 29.13 | 3.0652 | 100.0 | (1,1,0) |
| 41.67 | 2.1674 | 83.0 | (2,1,1) |
| 49.30 | 1.8484 | 3.5 | (2,2,1) |
| 51.65 | 1.7697 | 26.1 | (2,2,2) |
| 60.40 | 1.5326 | 13.4 | (2,2,0) |
| 66.48 | 1.4064 | 1.3 | (3,2,2) |
| 68.44 | 1.3708 | 32.6 | (3,2,1) |
| 76.06 | 1.2514 | 26.8 | (3,3,2) |
Energy Properties
Formation Energy/atom
-0.20370
eV/atom
Energy/atom
-2.71672
eV/atom
Energy above Hull
0.2563
eV/atom
Uncorrected Energy
-2.7167
eV/atom
Volume/atom
19.20
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
46.662
GPa
GVRH
3.251
GPa
Young's Modulus E
9.532
GPa
Poisson Ratio ν
0.466
Pugh Ratio K/G
14.353
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
39.410
Lame λ
44.495
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.333
Element Family
Alkali-AlkEarth
Solute Fraction
0.667
Interstitial Fraction
0.000
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
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1009006
Reference Citation
The crystal structure and related material properties of LiCdAs were obtained from the Materials Project database (MP-ID: mp-1009006, 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_LiCdAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33479084
_cell_length_b 4.33479084
_cell_length_c 4.33479084
_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 57.59561818
_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 0.75000000 0.75000000 0.75000000 1.0
Cd Cd1 1 0.00000000 0.00000000 0.00000000 1.0
As As2 1 0.50000000 0.50000000 0.50000000 1.0
