Basic Information
Formula
Ca3BiSb
MP-ID
mp-1013733
Elements
3
Sites
5
Density
3.8183
g/cm³
Volume
196.12
ų
Cell a
5.8100
Å
Cell b
5.8100
Å
Cell c
5.8100
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 19)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 15.25 | 5.8100 | 1.7 | (1,0,0) |
| 21.63 | 4.1083 | 100.0 | (1,1,0) |
| 26.57 | 3.3544 | 23.2 | (1,1,1) |
| 30.78 | 2.9050 | 54.5 | (2,0,0) |
| 34.52 | 2.5983 | 1.5 | (2,1,0) |
| 37.93 | 2.3719 | 49.2 | (2,1,1) |
| 44.09 | 2.0542 | 40.0 | (2,2,0) |
| 49.62 | 1.8373 | 23.2 | (3,1,0) |
| 52.22 | 1.7518 | 10.5 | (3,1,1) |
| 54.73 | 1.6772 | 13.9 | (2,2,2) |
| 59.53 | 1.5528 | 27.3 | (3,2,1) |
| 64.11 | 1.4525 | 6.4 | (4,0,0) |
| 68.52 | 1.3694 | 13.6 | (3,3,0) |
| 70.67 | 1.3329 | 4.2 | (3,3,1) |
| 72.80 | 1.2992 | 17.6 | (4,2,0) |
| 76.98 | 1.2387 | 6.7 | (3,3,2) |
| 81.09 | 1.1860 | 13.3 | (4,2,2) |
| 85.15 | 1.1394 | 16.0 | (5,1,0) |
| 87.18 | 1.1181 | 3.3 | (3,3,3) |
Energy Properties
Formation Energy/atom
-0.64573
eV/atom
Energy/atom
-3.45289
eV/atom
Energy above Hull
0.3203
eV/atom
Uncorrected Energy
-3.4145
eV/atom
Volume/atom
39.22
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
0.0045
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
KVRH
28.372
GPa
GVRH
15.740
GPa
Young's Modulus E
39.851
GPa
Poisson Ratio ν
0.266
Pugh Ratio K/G
1.803
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
3.359
Lame λ
17.879
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
0.1673
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.450%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5071
smaller = more stable mixing
VEC
3.200
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-45.261
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-1013733
Reference Citation
The crystal structure and related material properties of Ca3BiSb were obtained from the Materials Project database (MP-ID: mp-1013733, 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_Ca3BiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81000000
_cell_length_b 5.81000000
_cell_length_c 5.81000000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3BiSb
_chemical_formula_sum 'Ca3 Bi1 Sb1'
_cell_volume 196.12294100
_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
Sb Sb4 1 0.50000000 0.50000000 0.50000000 1.0
