CdSb3
Traditional Materials TRAMP-ID: mp-1183739 · Space group: P6_3/mmc (#194)
Basic Information
Formula
CdSb3
MP-ID
mp-1183739
Elements
2
Sites
8
Density
7.3650
g/cm³
Volume
215.41
ų
Cell a
6.5936
Å
Cell b
6.5936
Å
Cell c
5.7211
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 16)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 31.27 | 2.8605 | 30.6 | (0,0,0,2) |
| 31.33 | 2.8551 | 22.7 | (2,0,-2,0) |
| 35.13 | 2.5547 | 100.0 | (2,0,-2,1) |
| 44.85 | 2.0208 | 16.6 | (2,0,-2,2) |
| 55.77 | 1.6484 | 11.3 | (4,-2,-2,0) |
| 55.77 | 1.6484 | 5.6 | (2,2,-4,0) |
| 58.17 | 1.5858 | 22.5 | (2,0,-2,3) |
| 65.23 | 1.4303 | 3.5 | (0,0,0,4) |
| 65.34 | 1.4282 | 20.8 | (4,-2,-2,2) |
| 65.37 | 1.4276 | 2.6 | (4,0,-4,0) |
| 67.64 | 1.3851 | 4.7 | (4,-4,0,1) |
| 67.64 | 1.3851 | 9.3 | (4,0,-4,1) |
| 74.15 | 1.2788 | 3.6 | (2,0,-2,4) |
| 74.25 | 1.2773 | 3.5 | (4,0,-4,2) |
| 84.84 | 1.1428 | 2.5 | (4,-4,0,3) |
| 84.84 | 1.1428 | 5.1 | (4,0,-4,3) |
Energy Properties
Formation Energy/atom
0.08400
eV/atom
Energy/atom
-24.22199
eV/atom
Energy above Hull
0.1319
eV/atom
Uncorrected Energy
-3.1182
eV/atom
Volume/atom
26.93
ų
c/a Ratio
0.8677
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0028
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sb · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.553
Family
Binary Alloy
Matrix Element
Sb · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1183739
Reference Citation
The crystal structure and related material properties of CdSb3 were obtained from the Materials Project database (MP-ID: mp-1183739, 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_CdSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59363439
_cell_length_b 6.59363439
_cell_length_c 5.72105300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000393
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdSb3
_chemical_formula_sum 'Cd2 Sb6'
_cell_volume 215.40526313
_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 0.33333300 0.66666700 0.75000000 1.0
Cd Cd1 1 0.66666700 0.33333300 0.25000000 1.0
Sb Sb2 1 0.17142300 0.34284500 0.25000000 1.0
Sb Sb3 1 0.65715500 0.82857700 0.25000000 1.0
Sb Sb4 1 0.17142300 0.82857700 0.25000000 1.0
Sb Sb5 1 0.82857700 0.65715500 0.75000000 1.0
Sb Sb6 1 0.34284500 0.17142300 0.75000000 1.0
Sb Sb7 1 0.82857700 0.17142300 0.75000000 1.0
