Basic Information
Formula
CrSbS3
MP-ID
mp-9130
Elements
3
Sites
20
Density
4.3061
g/cm³
Volume
416.40
ų
Cell a
3.6424
Å
Cell b
8.8558
Å
Cell c
12.9092
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 12.12 | 7.3026 | 12.8 | (0,1,1) |
| 17.00 | 5.2161 | 36.7 | (0,1,2) |
| 20.05 | 4.4279 | 21.1 | (0,2,0) |
| 21.21 | 4.1884 | 8.9 | (0,2,1) |
| 22.98 | 3.8703 | 69.4 | (0,1,3) |
| 24.38 | 3.6513 | 10.8 | (0,2,2) |
| 25.41 | 3.5055 | 21.6 | (1,0,1) |
| 27.64 | 3.2273 | 1.8 | (0,0,4) |
| 28.93 | 3.0859 | 7.3 | (0,2,3) |
| 29.92 | 2.9864 | 40.0 | (1,1,2) |
| 31.08 | 2.8777 | 4.1 | (0,3,1) |
| 31.81 | 2.8129 | 27.2 | (1,2,0) |
| 32.20 | 2.7801 | 1.2 | (1,0,3) |
| 32.58 | 2.7485 | 100.0 | (1,2,1) |
| 33.38 | 2.6845 | 6.0 | (0,3,2) |
| 34.39 | 2.6081 | 39.4 | (0,2,4) |
| 34.79 | 2.5787 | 14.8 | (1,2,2) |
| 36.24 | 2.4786 | 11.6 | (0,1,5) |
| 36.93 | 2.4342 | 7.7 | (0,3,3) |
| 38.23 | 2.3545 | 5.0 | (1,2,3) |
| 38.64 | 2.3304 | 16.2 | (1,1,4) |
| 39.93 | 2.2580 | 1.7 | (1,3,1) |
| 40.44 | 2.2304 | 11.2 | (0,2,5) |
| 40.76 | 2.2139 | 4.7 | (0,4,0) |
Energy Properties
Formation Energy/atom
-0.78569
eV/atom
Energy/atom
-6.02454
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.6482
eV/atom
Volume/atom
20.82
ų
c/a Ratio
3.5442
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
4
Magnetization/Volume
0.028820
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.600
Element Family
Metalloid-Nonmetal
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
0.4940
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.836%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3760
smaller = more stable mixing
VEC
5.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-13.592
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9130
Reference Citation
The crystal structure and related material properties of CrSbS3 were obtained from the Materials Project database (MP-ID: mp-9130, 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_CrSbS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64237683
_cell_length_b 8.85576533
_cell_length_c 12.90915925
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrSbS3
_chemical_formula_sum 'Cr4 Sb4 S12'
_cell_volume 416.39828549
_cell_formula_units_Z 4
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 0.75000000 0.34495795 0.45518057 1.0
Cr Cr1 1 0.25000000 0.65504205 0.54481943 1.0
Cr Cr2 1 0.75000000 0.84495795 0.04481943 1.0
Cr Cr3 1 0.25000000 0.15504205 0.95518057 1.0
Sb Sb4 1 0.75000000 0.96975796 0.65960186 1.0
Sb Sb5 1 0.25000000 0.03024204 0.34039814 1.0
Sb Sb6 1 0.75000000 0.46975796 0.84039814 1.0
Sb Sb7 1 0.25000000 0.53024204 0.15960186 1.0
S S8 1 0.75000000 0.21277285 0.28986311 1.0
S S9 1 0.25000000 0.17333254 0.51116635 1.0
S S10 1 0.75000000 0.32666746 0.01116635 1.0
S S11 1 0.25000000 0.67333254 0.98883365 1.0
S S12 1 0.25000000 0.49995798 0.39477999 1.0
S S13 1 0.75000000 0.50004202 0.60522001 1.0
S S14 1 0.25000000 -0.00004202 0.10522001 1.0
S S15 1 0.25000000 0.78722715 0.71013689 1.0
S S16 1 0.75000000 0.71277285 0.21013689 1.0
S S17 1 0.25000000 0.28722715 0.78986311 1.0
S S18 1 0.75000000 0.00004202 0.89477999 1.0
S S19 1 0.75000000 0.82666746 0.48883365 1.0
