Basic Information
Formula
Ca3BiAs
MP-ID
mp-1013703
Elements
3
Sites
5
Density
3.3693
g/cm³
Volume
199.18
ų
Cell a
5.8400
Å
Cell b
5.8400
Å
Cell c
5.8400
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 20)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 15.17 | 5.8400 | 56.0 | (1,0,0) |
| 21.52 | 4.1295 | 100.0 | (1,1,0) |
| 30.62 | 2.9200 | 62.4 | (2,0,0) |
| 34.34 | 2.6117 | 32.0 | (2,1,0) |
| 37.73 | 2.3842 | 49.6 | (2,1,1) |
| 43.85 | 2.0648 | 45.9 | (2,2,0) |
| 46.66 | 1.9467 | 17.2 | (3,0,0) |
| 49.35 | 1.8468 | 23.6 | (3,1,0) |
| 54.42 | 1.6859 | 16.0 | (2,2,2) |
| 56.84 | 1.6197 | 7.7 | (3,2,0) |
| 59.20 | 1.5608 | 27.9 | (3,2,1) |
| 63.74 | 1.4600 | 7.4 | (4,0,0) |
| 65.95 | 1.4164 | 9.9 | (3,2,2) |
| 68.12 | 1.3765 | 14.0 | (3,3,0) |
| 72.36 | 1.3059 | 20.3 | (4,2,0) |
| 74.45 | 1.2744 | 7.1 | (4,2,1) |
| 76.51 | 1.2451 | 6.8 | (3,3,2) |
| 80.59 | 1.1921 | 15.2 | (4,2,2) |
| 82.61 | 1.1680 | 3.5 | (4,3,0) |
| 84.61 | 1.1453 | 16.4 | (4,3,1) |
Energy Properties
Formation Energy/atom
-0.46906
eV/atom
Energy/atom
-19.33399
eV/atom
Energy above Hull
0.7088
eV/atom
Uncorrected Energy
-3.1939
eV/atom
Volume/atom
39.84
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
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
26.621
GPa
GVRH
12.547
GPa
Young's Modulus E
32.530
GPa
Poisson Ratio ν
0.296
Pugh Ratio K/G
2.122
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
7.460
Lame λ
18.256
GPa
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-1013703
Reference Citation
The crystal structure and related material properties of Ca3BiAs were obtained from the Materials Project database (MP-ID: mp-1013703, 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 5.84000000
_cell_length_b 5.84000000
_cell_length_c 5.84000000
_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 199.17670400
_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 0.50000000 0.50000000 0.50000000 1.0
As As4 1 0.00000000 0.00000000 0.00000000 1.0
