Cr3S4
传统材料 TRAMP-ID: mp-964 · Space group: C2/m (#12)
Basic Information
Formula
Cr3S4
MP-ID
mp-964
Elements
2
Sites
14
Density
3.8997
g/cm³
Volume
242.07
ų
Cell a
3.4901
Å
Cell b
6.0734
Å
Cell c
11.4240
Å
α Angle
88.54
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
No
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 |
|---|---|---|---|
| 15.52 | 5.7102 | 56.2 | (0,0,2) |
| 16.36 | 5.4183 | 17.3 | (0,1,1) |
| 16.71 | 5.3054 | 44.2 | (0,1,-1) |
| 26.71 | 3.3377 | 8.4 | (1,0,1) |
| 26.71 | 3.3377 | 8.4 | (1,0,-1) |
| 27.33 | 3.2627 | 17.2 | (0,1,3) |
| 27.98 | 3.1890 | 16.8 | (0,1,-3) |
| 29.42 | 3.0357 | 26.3 | (0,2,0) |
| 29.52 | 3.0258 | 24.6 | (1,-1,0) |
| 29.52 | 3.0258 | 24.6 | (1,1,0) |
| 31.33 | 2.8551 | 1.5 | (0,0,4) |
| 33.07 | 2.7091 | 10.5 | (0,2,2) |
| 33.34 | 2.6877 | 100.0 | (1,1,2) |
| 33.70 | 2.6597 | 8.2 | (1,-1,2) |
| 33.70 | 2.6597 | 8.2 | (1,1,-2) |
| 33.79 | 2.6527 | 52.2 | (0,2,-2) |
| 34.88 | 2.5725 | 13.8 | (1,0,3) |
| 34.88 | 2.5725 | 13.8 | (1,0,-3) |
| 40.31 | 2.2375 | 4.4 | (1,-2,1) |
| 40.31 | 2.2375 | 4.4 | (1,2,-1) |
| 42.93 | 2.1066 | 33.8 | (0,2,4) |
| 43.29 | 2.0898 | 49.8 | (1,1,4) |
| 43.29 | 2.0898 | 49.8 | (1,-1,-4) |
| 43.87 | 2.0636 | 37.5 | (1,-1,4) |
Energy Properties
Formation Energy/atom
-0.94557
eV/atom
Energy/atom
-7.44682
eV/atom
Energy above Hull
0.0005
eV/atom
Uncorrected Energy
-7.1594
eV/atom
Volume/atom
17.29
ų
c/a Ratio
3.2733
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
20.0031
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.082630
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.571
Element Family
N/A
Solute Fraction
0.429
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.653
Family
Binary Alloy
Matrix Element
S · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-964
Reference Citation
The crystal structure and related material properties of Cr3S4 were obtained from the Materials Project database (MP-ID: mp-964, 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_Cr3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49006120
_cell_length_b 6.07338410
_cell_length_c 11.42399557
_cell_angle_alpha 88.54483461
_cell_angle_beta 89.99996592
_cell_angle_gamma 90.00003592
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr3S4
_chemical_formula_sum 'Cr6 S8'
_cell_volume 242.07042653
_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
Cr Cr0 1 0.00000000 -0.00000615 0.00002074 1.0
Cr Cr1 1 0.50000000 0.50000719 0.49997609 1.0
Cr Cr2 1 0.50000000 0.48463088 0.23640411 1.0
Cr Cr3 1 -0.00000000 0.98460441 0.73641777 1.0
Cr Cr4 1 0.00000000 0.01539254 0.26358278 1.0
Cr Cr5 1 0.50000000 0.51536609 0.76359206 1.0
S S6 1 0.00000000 0.32350665 0.12671890 1.0
S S7 1 0.50000000 0.82343438 0.62670852 1.0
S S8 1 0.50000000 0.84665203 0.13570494 1.0
S S9 1 -0.00000000 0.34665383 0.63567196 1.0
S S10 1 0.00000000 0.65335151 0.36429811 1.0
S S11 1 0.50000000 0.15334055 0.86432998 1.0
S S12 1 0.50000000 0.17655852 0.37326538 1.0
S S13 1 -0.00000000 0.67650560 0.87330565 1.0
