Basic Information
Formula
Cr(GaS2)2
MP-ID
mp-985304
Elements
3
Sites
7
Density
3.7036
g/cm³
Volume
143.34
ų
Cell a
3.7001
Å
Cell b
3.7001
Å
Cell c
12.0895
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 7.31 | 12.0895 | 11.6 | (0,0,0,1) |
| 14.65 | 6.0447 | 11.4 | (0,0,0,2) |
| 22.06 | 4.0298 | 59.1 | (0,0,0,3) |
| 27.84 | 3.2044 | 22.2 | (1,0,-1,0) |
| 28.82 | 3.0975 | 100.0 | (1,0,-1,1) |
| 31.60 | 2.8312 | 59.5 | (1,0,-1,2) |
| 35.80 | 2.5081 | 17.6 | (1,0,-1,3) |
| 37.19 | 2.4179 | 5.2 | (0,0,0,5) |
| 41.05 | 2.1987 | 52.5 | (1,0,-1,4) |
| 47.08 | 1.9301 | 9.6 | (1,-1,0,5) |
| 47.08 | 1.9301 | 19.3 | (1,0,-1,5) |
| 49.25 | 1.8501 | 62.2 | (2,-1,-1,0) |
| 51.67 | 1.7691 | 3.4 | (2,-1,-1,2) |
| 53.02 | 1.7271 | 3.0 | (0,0,0,7) |
| 53.74 | 1.7057 | 47.7 | (1,0,-1,6) |
| 54.58 | 1.6813 | 27.2 | (2,-1,-1,3) |
| 57.52 | 1.6022 | 2.6 | (2,0,-2,0) |
| 58.07 | 1.5883 | 13.1 | (2,0,-2,1) |
| 59.71 | 1.5487 | 2.8 | (2,-2,0,2) |
| 59.71 | 1.5487 | 5.5 | (2,0,-2,2) |
| 62.37 | 1.4888 | 1.1 | (2,-2,0,3) |
| 62.37 | 1.4888 | 2.3 | (2,0,-2,3) |
| 63.29 | 1.4693 | 6.6 | (2,-1,-1,5) |
| 65.99 | 1.4156 | 11.8 | (2,0,-2,4) |
Energy Properties
Formation Energy/atom
-0.89125
eV/atom
Energy/atom
-5.49965
eV/atom
Energy above Hull
0.0704
eV/atom
Uncorrected Energy
-5.2122
eV/atom
Volume/atom
20.48
ų
c/a Ratio
3.2673
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.6703
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.025610
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
B
Score
0.515
Family
S-rich Multi-Component
Matrix Element
S · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-985304
Reference Citation
The crystal structure and related material properties of Cr(GaS2)2 were obtained from the Materials Project database (MP-ID: mp-985304, 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_Cr(GaS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70012813
_cell_length_b 3.70012813
_cell_length_c 12.08947800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000240
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr(GaS2)2
_chemical_formula_sum 'Cr1 Ga2 S4'
_cell_volume 143.34141854
_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 0.00000000 0.00000000 1.0
Ga Ga1 1 0.33333300 0.66666700 0.29266300 1.0
Ga Ga2 1 0.66666700 0.33333300 0.70733700 1.0
S S3 1 0.33333300 0.66666700 0.10365600 1.0
S S4 1 0.66666700 0.33333300 0.89634400 1.0
S S5 1 0.33333300 0.66666700 0.62467600 1.0
S S6 1 0.66666700 0.33333300 0.37532400 1.0
