Basic Information
Formula
CdSnSb2
MP-ID
mp-10063
Elements
3
Sites
8
Density
5.6275
g/cm³
Volume
280.11
ų
Cell a
6.5715
Å
Cell b
6.5715
Å
Cell c
7.9790
Å
α Angle
114.32
°
β Angle
114.32
°
γ Angle
90.00
°
Space Group
I-42d
Point Group
-42m
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 23.55 | 3.7775 | 100.0 | (1,-1,1) |
| 38.76 | 2.3234 | 27.2 | (2,2,-2) |
| 39.02 | 2.3082 | 26.7 | (2,0,1) |
| 39.02 | 2.3082 | 26.7 | (2,0,-3) |
| 45.85 | 1.9790 | 29.4 | (3,1,-1) |
| 45.85 | 1.9790 | 4.2 | (1,-3,0) |
| 46.32 | 1.9603 | 12.2 | (1,-1,3) |
| 46.32 | 1.9603 | 4.1 | (1,-1,-3) |
| 55.97 | 1.6429 | 9.2 | (4,0,-2) |
| 56.77 | 1.6216 | 4.4 | (0,0,4) |
| 61.56 | 1.5066 | 6.9 | (3,3,-2) |
| 61.93 | 1.4983 | 11.8 | (3,-1,2) |
| 61.93 | 1.4983 | 1.7 | (1,-3,-2) |
| 70.34 | 1.3385 | 18.5 | (4,2,-1) |
| 70.87 | 1.3297 | 6.8 | (2,-2,4) |
| 70.87 | 1.3297 | 2.3 | (2,-2,-4) |
| 75.16 | 1.2641 | 6.7 | (5,1,-2) |
| 75.51 | 1.2592 | 2.9 | (3,-3,3) |
| 76.19 | 1.2495 | 3.7 | (1,-1,5) |
| 83.15 | 1.1617 | 3.0 | (4,4,-4) |
| 83.82 | 1.1541 | 1.5 | (4,0,2) |
| 83.82 | 1.1541 | 2.9 | (4,0,-6) |
| 83.82 | 1.1541 | 1.5 | (0,4,2) |
| 87.94 | 1.1104 | 4.7 | (5,3,-3) |
Energy Properties
Formation Energy/atom
-0.08254
eV/atom
Energy/atom
-24.14849
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-24.1485
eV/atom
Volume/atom
35.01
ų
c/a Ratio
1.2142
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
36.646
GPa
GVRH
18.173
GPa
Young's Modulus E
46.785
GPa
Poisson Ratio ν
0.287
Pugh Ratio K/G
2.017
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.622
Lame λ
24.531
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sb · 0.500
Element Family
PostTransition-Noble
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.5458
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
2.027%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1475
smaller = more stable mixing
VEC
6.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-11.509
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
1
Phase Tendency
SS
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10063
Reference Citation
The crystal structure and related material properties of CdSnSb2 were obtained from the Materials Project database (MP-ID: mp-10063, 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_CdSnSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57148283
_cell_length_b 6.57148229
_cell_length_c 7.97902655
_cell_angle_alpha 114.31778885
_cell_angle_beta 114.31778344
_cell_angle_gamma 89.99999825
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdSnSb2
_chemical_formula_sum 'Cd2 Sn2 Sb4'
_cell_volume 280.10881445
_cell_formula_units_Z 2
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
Cd Cd0 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd1 1 0.25000000 0.75000000 0.50000000 1.0
Sn Sn2 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn3 1 0.75000000 0.25000000 0.50000000 1.0
Sb Sb4 1 0.37320529 0.37500000 0.25000000 1.0
Sb Sb5 1 0.12500000 0.62679471 0.75000000 1.0
Sb Sb6 1 0.62500000 0.12320529 0.75000000 1.0
Sb Sb7 1 0.87679471 0.87500000 0.25000000 1.0
