Basic Information
Formula
Ca3SbAs
MP-ID
mp-1013738
Elements
3
Sites
5
Density
2.7682
g/cm³
Volume
190.11
ų
Cell a
5.7500
Å
Cell b
5.7500
Å
Cell c
5.7500
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 15.41 | 5.7500 | 36.1 | (1,0,0) |
| 21.86 | 4.0659 | 100.0 | (1,1,0) |
| 26.86 | 3.3198 | 12.4 | (1,1,1) |
| 31.11 | 2.8750 | 91.0 | (2,0,0) |
| 34.89 | 2.5715 | 18.4 | (2,1,0) |
| 38.34 | 2.3474 | 47.3 | (2,1,1) |
| 44.57 | 2.0329 | 64.8 | (2,2,0) |
| 47.43 | 1.9167 | 9.2 | (3,0,0) |
| 50.17 | 1.8183 | 21.9 | (3,1,0) |
| 52.80 | 1.7337 | 4.5 | (3,1,1) |
| 55.35 | 1.6599 | 22.0 | (2,2,2) |
| 57.82 | 1.5948 | 3.9 | (3,2,0) |
| 60.22 | 1.5368 | 25.4 | (3,2,1) |
| 64.86 | 1.4375 | 10.0 | (4,0,0) |
| 67.12 | 1.3946 | 4.9 | (3,2,2) |
| 69.34 | 1.3553 | 12.5 | (4,1,1) |
| 71.52 | 1.3191 | 1.6 | (3,3,1) |
| 73.68 | 1.2857 | 27.1 | (4,2,0) |
| 75.82 | 1.2548 | 3.4 | (4,2,1) |
| 77.93 | 1.2259 | 6.1 | (3,3,2) |
| 82.12 | 1.1737 | 20.2 | (4,2,2) |
| 84.19 | 1.1500 | 1.6 | (4,3,0) |
| 86.26 | 1.1277 | 14.5 | (4,3,1) |
| 88.32 | 1.1066 | 1.1 | (5,1,1) |
Energy Properties
Formation Energy/atom
-0.42892
eV/atom
Energy/atom
-3.39211
eV/atom
Energy above Hull
0.6842
eV/atom
Uncorrected Energy
-3.3921
eV/atom
Volume/atom
38.02
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
0.0038
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
0.3555
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.074%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5478
smaller = more stable mixing
VEC
2.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-23.731
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-1013738
Reference Citation
The crystal structure and related material properties of Ca3SbAs were obtained from the Materials Project database (MP-ID: mp-1013738, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Ca3SbAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75000000
_cell_length_b 5.75000000
_cell_length_c 5.75000000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3SbAs
_chemical_formula_sum 'Ca3 Sb1 As1'
_cell_volume 190.10937500
_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
Sb Sb3 1 0.50000000 0.50000000 0.50000000 1.0
As As4 1 0.00000000 0.00000000 0.00000000 1.0
