Basic Information
Formula
Cr3CdTe4
MP-ID
mp-984629
Elements
3
Sites
8
Density
5.0376
g/cm³
Volume
256.71
ų
Cell a
6.3555
Å
Cell b
6.3555
Å
Cell c
6.3555
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P-43m
Point Group
-43m
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 22)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 19.76 | 4.4940 | 3.0 | (1,1,0) |
| 24.26 | 3.6694 | 100.0 | (1,1,1) |
| 28.08 | 3.1778 | 7.1 | (2,0,0) |
| 31.48 | 2.8423 | 4.6 | (2,1,0) |
| 34.57 | 2.5946 | 3.3 | (2,1,1) |
| 40.13 | 2.2470 | 70.9 | (2,2,0) |
| 42.68 | 2.1185 | 1.7 | (3,0,0) |
| 47.44 | 1.9163 | 46.0 | (3,1,1) |
| 49.69 | 1.8347 | 1.9 | (2,2,2) |
| 53.98 | 1.6986 | 2.1 | (3,2,1) |
| 58.05 | 1.5889 | 11.2 | (4,0,0) |
| 60.02 | 1.5414 | 2.3 | (4,1,0) |
| 61.95 | 1.4980 | 2.0 | (4,1,1) |
| 63.84 | 1.4581 | 17.7 | (3,3,1) |
| 65.70 | 1.4211 | 2.4 | (4,2,0) |
| 67.54 | 1.3869 | 1.1 | (4,2,1) |
| 72.92 | 1.2973 | 21.5 | (4,2,2) |
| 74.67 | 1.2711 | 1.3 | (4,3,0) |
| 76.41 | 1.2464 | 1.9 | (4,3,1) |
| 78.14 | 1.2231 | 12.6 | (3,3,3) |
| 81.57 | 1.1802 | 2.0 | (4,3,2) |
| 86.66 | 1.1235 | 6.7 | (4,4,0) |
Energy Properties
Formation Energy/atom
-0.20675
eV/atom
Energy/atom
-5.51830
eV/atom
Energy above Hull
0.2469
eV/atom
Uncorrected Energy
-5.3073
eV/atom
Volume/atom
32.09
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
12.0000
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.046740
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Te · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9743
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.1005
J/mol·K
Ω Parameter
3.2689
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.629%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2164
smaller = more stable mixing
VEC
5.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
3.105
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8869
SS Former
1
Phase Tendency
SS
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-984629
Reference Citation
The crystal structure and related material properties of Cr3CdTe4 were obtained from the Materials Project database (MP-ID: mp-984629, 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_Cr3CdTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35550200
_cell_length_b 6.35550200
_cell_length_c 6.35550200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr3CdTe4
_chemical_formula_sum 'Cr3 Cd1 Te4'
_cell_volume 256.71401503
_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
Cr Cr0 1 0.00000000 0.50000000 0.50000000 1.0
Cr Cr1 1 0.50000000 0.00000000 0.50000000 1.0
Cr Cr2 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd3 1 0.00000000 0.00000000 0.00000000 1.0
Te Te4 1 0.26205900 0.26205900 0.26205900 1.0
Te Te5 1 0.73794100 0.73794100 0.26205900 1.0
Te Te6 1 0.26205900 0.73794100 0.73794100 1.0
Te Te7 1 0.73794100 0.26205900 0.73794100 1.0
