Basic Information
Formula
Ca3BiSb
MP-ID
mp-1013704
Elements
3
Sites
5
Density
3.7214
g/cm³
Volume
201.23
ų
Cell a
5.8600
Å
Cell b
5.8600
Å
Cell c
5.8600
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 21)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 15.12 | 5.8600 | 22.1 | (1,0,0) |
| 21.44 | 4.1437 | 100.0 | (1,1,0) |
| 26.34 | 3.3833 | 1.1 | (1,1,1) |
| 30.51 | 2.9300 | 54.6 | (2,0,0) |
| 34.22 | 2.6207 | 12.8 | (2,1,0) |
| 37.60 | 2.3923 | 49.3 | (2,1,1) |
| 43.69 | 2.0718 | 40.3 | (2,2,0) |
| 46.49 | 1.9533 | 6.9 | (3,0,0) |
| 49.17 | 1.8531 | 23.4 | (3,1,0) |
| 54.22 | 1.6916 | 14.0 | (2,2,2) |
| 56.63 | 1.6253 | 3.1 | (3,2,0) |
| 58.98 | 1.5662 | 27.5 | (3,2,1) |
| 63.50 | 1.4650 | 6.5 | (4,0,0) |
| 65.70 | 1.4213 | 4.1 | (4,1,0) |
| 67.86 | 1.3812 | 13.7 | (4,1,1) |
| 72.08 | 1.3103 | 17.8 | (4,2,0) |
| 74.15 | 1.2788 | 2.9 | (4,2,1) |
| 76.20 | 1.2494 | 6.7 | (3,3,2) |
| 80.26 | 1.1962 | 13.3 | (4,2,2) |
| 82.26 | 1.1720 | 1.4 | (5,0,0) |
| 84.26 | 1.1492 | 16.0 | (5,1,0) |
Energy Properties
Formation Energy/atom
-0.48857
eV/atom
Energy/atom
-3.29573
eV/atom
Energy above Hull
0.4774
eV/atom
Uncorrected Energy
-3.2573
eV/atom
Volume/atom
40.25
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
26.893
GPa
GVRH
13.792
GPa
Young's Modulus E
35.335
GPa
Poisson Ratio ν
0.281
Pugh Ratio K/G
1.950
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
4.980
Lame λ
17.698
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-1013704
Reference Citation
The crystal structure and related material properties of Ca3BiSb were obtained from the Materials Project database (MP-ID: mp-1013704, 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 5.86000000
_cell_length_b 5.86000000
_cell_length_c 5.86000000
_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 201.23005600
_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
Sb Sb4 1 0.00000000 0.00000000 0.00000000 1.0
