Basic Information
Formula
CsCr5Te8
MP-ID
mp-866025
Elements
3
Sites
14
Density
5.9372
g/cm³
Volume
395.39
ų
Cell a
10.5294
Å
Cell b
10.5294
Å
Cell c
9.8145
Å
α Angle
75.81
°
β Angle
75.81
°
γ Angle
22.04
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 8.84 | 10.0076 | 5.3 | (1,1,0) |
| 9.31 | 9.5034 | 12.5 | (0,0,1) |
| 11.12 | 7.9545 | 6.8 | (1,1,1) |
| 17.73 | 5.0038 | 1.1 | (2,2,0) |
| 17.85 | 4.9687 | 5.3 | (2,2,1) |
| 18.67 | 4.7517 | 4.2 | (0,0,2) |
| 22.35 | 3.9773 | 1.5 | (2,2,2) |
| 22.63 | 3.9290 | 1.1 | (1,1,-2) |
| 24.85 | 3.5828 | 1.1 | (1,0,-1) |
| 25.85 | 3.4467 | 8.1 | (2,1,0) |
| 26.00 | 3.4264 | 5.9 | (3,3,1) |
| 26.34 | 3.3832 | 1.9 | (2,1,1) |
| 26.72 | 3.3359 | 1.4 | (3,3,0) |
| 28.17 | 3.1678 | 37.5 | (0,0,3) |
| 28.60 | 3.1214 | 45.2 | (3,3,2) |
| 28.67 | 3.1140 | 100.0 | (2,1,-1) |
| 30.00 | 2.9787 | 77.8 | (2,1,2) |
| 30.14 | 2.9650 | 1.3 | (1,0,-2) |
| 30.54 | 2.9274 | 34.5 | (3,3,-1) |
| 33.81 | 2.6515 | 9.8 | (3,3,3) |
| 34.05 | 2.6332 | 16.7 | (2,1,-2) |
| 34.54 | 2.5966 | 1.0 | (3,2,-1) |
| 35.94 | 2.4985 | 22.1 | (2,1,3) |
| 36.58 | 2.4568 | 12.8 | (3,3,-2) |
Energy Properties
Formation Energy/atom
-0.56858
eV/atom
Energy/atom
-5.87713
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.2904
eV/atom
Volume/atom
28.24
ų
c/a Ratio
0.9321
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
15.0003
μB
Mag. Ordering
FiM
Mag. Sites
11
Magnetization/Volume
0.037940
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Te · 0.571
Element Family
N/A
Solute Fraction
0.429
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.575
Family
Te-rich Multi-Component
Matrix Element
Te · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-866025
Reference Citation
The crystal structure and related material properties of CsCr5Te8 were obtained from the Materials Project database (MP-ID: mp-866025, 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_CsCr5Te8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.52943575
_cell_length_b 10.52943575
_cell_length_c 9.81450512
_cell_angle_alpha 75.80667225
_cell_angle_beta 75.80667225
_cell_angle_gamma 22.04043881
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsCr5Te8
_chemical_formula_sum 'Cs1 Cr5 Te8'
_cell_volume 395.38537936
_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
Cs Cs0 1 0.50000000 0.50000000 0.50000000 1.0
Cr Cr1 1 0.66010994 0.66010994 0.01498565 1.0
Cr Cr2 1 0.33989006 0.33989006 0.98501435 1.0
Cr Cr3 1 0.70417593 0.70417593 0.66887627 1.0
Cr Cr4 1 0.29582407 0.29582407 0.33112373 1.0
Cr Cr5 1 -0.00000000 -0.00000000 -0.00000000 1.0
Te Te6 1 0.76081408 0.76081408 0.15763664 1.0
Te Te7 1 0.23918592 0.23918592 0.84236336 1.0
Te Te8 1 0.42585347 0.42585347 0.15483853 1.0
Te Te9 1 0.57414653 0.57414653 0.84516147 1.0
Te Te10 1 0.91109411 0.91109411 0.83334497 1.0
Te Te11 1 0.08890589 0.08890589 0.16665503 1.0
Te Te12 1 0.82794041 0.82794041 0.49081087 1.0
Te Te13 1 0.17205959 0.17205959 0.50918913 1.0
