Basic Information
Formula
Ca3BiAs
MP-ID
mp-1013545
Elements
3
Sites
5
Density
3.9683
g/cm³
Volume
169.11
ų
Cell a
5.5300
Å
Cell b
5.5300
Å
Cell c
5.5300
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 22)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 16.03 | 5.5300 | 12.2 | (1,0,0) |
| 22.74 | 3.9103 | 100.0 | (1,1,0) |
| 27.95 | 3.1928 | 46.5 | (1,1,1) |
| 32.38 | 2.7650 | 61.2 | (2,0,0) |
| 36.33 | 2.4731 | 8.2 | (2,1,0) |
| 39.93 | 2.2576 | 48.4 | (2,1,1) |
| 46.44 | 1.9552 | 44.1 | (2,2,0) |
| 49.44 | 1.8433 | 4.7 | (3,0,0) |
| 52.32 | 1.7487 | 22.7 | (3,1,0) |
| 55.08 | 1.6674 | 20.4 | (3,1,1) |
| 57.75 | 1.5964 | 15.2 | (2,2,2) |
| 60.35 | 1.5338 | 2.2 | (3,2,0) |
| 62.88 | 1.4780 | 26.6 | (3,2,1) |
| 67.78 | 1.3825 | 7.0 | (4,0,0) |
| 70.17 | 1.3412 | 3.0 | (3,2,2) |
| 72.52 | 1.3034 | 13.4 | (3,3,0) |
| 74.84 | 1.2687 | 8.1 | (3,3,1) |
| 77.14 | 1.2366 | 19.3 | (4,2,0) |
| 79.41 | 1.2067 | 2.3 | (4,2,1) |
| 81.67 | 1.1790 | 6.7 | (3,3,2) |
| 86.15 | 1.1288 | 14.9 | (4,2,2) |
| 88.38 | 1.1060 | 1.2 | (4,3,0) |
Energy Properties
Formation Energy/atom
-1.09000
eV/atom
Energy/atom
-19.95494
eV/atom
Energy above Hull
0.0878
eV/atom
Uncorrected Energy
-3.8149
eV/atom
Volume/atom
33.82
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
0.0031
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ca · 0.600
Element Family
Alkali-AlkEarth
Solute Fraction
0.400
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9503
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9005
J/mol·K
Ω Parameter
0.3682
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
18.728%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5413
smaller = more stable mixing
VEC
2.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-21.370
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1013545
Reference Citation
The crystal structure and related material properties of Ca3BiAs were obtained from the Materials Project database (MP-ID: mp-1013545, 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_Ca3BiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53000000
_cell_length_b 5.53000000
_cell_length_c 5.53000000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3BiAs
_chemical_formula_sum 'Ca3 Bi1 As1'
_cell_volume 169.11237700
_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
Ca Ca0 1 0.00000000 0.50000000 0.50000000 1.0
Ca Ca1 1 0.50000000 0.00000000 0.50000000 1.0
Ca Ca2 1 0.50000000 0.50000000 0.00000000 1.0
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1.0
As As4 1 0.50000000 0.50000000 0.50000000 1.0
