Cr3S4
传统材料 TRAMP-ID: mp-849071 · Space group: P2_1/m (#11)
Basic Information
Formula
Cr3S4
MP-ID
mp-849071
Elements
2
Sites
14
Density
4.1556
g/cm³
Volume
227.16
ų
Cell a
3.4433
Å
Cell b
5.9476
Å
Cell c
11.0951
Å
α Angle
88.77
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 15.98 | 5.5462 | 50.6 | (0,0,2) |
| 16.76 | 5.2884 | 15.0 | (0,1,1) |
| 17.07 | 5.1943 | 44.7 | (0,1,-1) |
| 27.12 | 3.2885 | 20.4 | (1,0,1) |
| 28.14 | 3.1707 | 14.2 | (0,1,3) |
| 28.70 | 3.1101 | 11.4 | (0,1,-3) |
| 29.99 | 2.9797 | 23.4 | (1,-1,0) |
| 29.99 | 2.9797 | 23.4 | (1,1,0) |
| 30.06 | 2.9731 | 25.7 | (0,2,0) |
| 32.28 | 2.7731 | 2.0 | (0,0,4) |
| 33.90 | 2.6442 | 11.0 | (0,2,2) |
| 34.00 | 2.6368 | 100.0 | (1,1,2) |
| 34.32 | 2.6132 | 7.5 | (1,-1,2) |
| 34.32 | 2.6132 | 7.5 | (1,1,-2) |
| 34.53 | 2.5972 | 52.0 | (0,2,-2) |
| 35.63 | 2.5198 | 23.5 | (1,0,3) |
| 41.06 | 2.1984 | 6.9 | (1,-2,1) |
| 41.06 | 2.1984 | 6.9 | (1,2,-1) |
| 43.86 | 2.0640 | 3.7 | (0,1,-5) |
| 44.18 | 2.0501 | 33.4 | (0,2,4) |
| 44.38 | 2.0410 | 94.9 | (1,1,4) |
| 44.89 | 2.0192 | 39.8 | (1,-1,4) |
| 44.89 | 2.0192 | 39.8 | (1,1,-4) |
| 45.19 | 2.0065 | 44.8 | (0,2,-4) |
Energy Properties
Formation Energy/atom
-0.92470
eV/atom
Energy/atom
-7.42595
eV/atom
Energy above Hull
0.0214
eV/atom
Uncorrected Energy
-7.1385
eV/atom
Volume/atom
16.23
ų
c/a Ratio
3.2223
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
17.8786
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.078700
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
0.639
Family
Binary Alloy
Matrix Element
S · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-849071
Reference Citation
The crystal structure and related material properties of Cr3S4 were obtained from the Materials Project database (MP-ID: mp-849071, 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 3.44326906
_cell_length_b 5.94757233
_cell_length_c 11.09505679
_cell_angle_alpha 88.76586814
_cell_angle_beta 89.99998768
_cell_angle_gamma 90.00001234
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr3S4
_chemical_formula_sum 'Cr6 S8'
_cell_volume 227.16397883
_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 0.99780300 0.00017200 1.0
Cr Cr1 1 0.50000000 0.50308900 0.50386900 1.0
Cr Cr2 1 0.50000000 0.46839600 0.23873700 1.0
Cr Cr3 1 0.00000000 0.98582900 0.74173400 1.0
Cr Cr4 1 0.00000000 0.03154900 0.25738400 1.0
Cr Cr5 1 0.50000000 0.51393000 0.75722500 1.0
S S6 1 0.00000000 0.33186900 0.11831500 1.0
S S7 1 0.50000000 0.83201900 0.62535900 1.0
S S8 1 0.50000000 0.84316200 0.13753800 1.0
S S9 1 0.00000000 0.34122800 0.63612300 1.0
S S10 1 0.00000000 0.65902600 0.36455300 1.0
S S11 1 0.50000000 0.15784800 0.86465700 1.0
S S12 1 0.50000000 0.16600800 0.38007800 1.0
S S13 1 0.00000000 0.66824300 0.87425500 1.0
