LuS2
Traditional Materials TRAMP-ID: mp-10195 · Space group: Fd-3m (#227)
Basic Information
Formula
LuS2
MP-ID
mp-10195
Elements
2
Sites
6
Density
6.8481
g/cm³
Volume
115.95
ų
Cell a
5.4735
Å
Cell b
5.4735
Å
Cell c
5.4735
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fd-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
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 14)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 19.87 | 4.4691 | 55.2 | (1,1,1) |
| 32.72 | 2.7368 | 97.4 | (2,1,1) |
| 38.58 | 2.3339 | 100.0 | (2,2,1) |
| 40.36 | 2.2346 | 5.0 | (2,2,2) |
| 46.95 | 1.9352 | 7.4 | (2,2,0) |
| 51.46 | 1.7759 | 15.5 | (3,2,2) |
| 58.41 | 1.5801 | 37.8 | (3,3,2) |
| 62.33 | 1.4897 | 32.1 | (3,3,3) |
| 68.58 | 1.3684 | 21.2 | (4,2,2) |
| 72.20 | 1.3084 | 11.5 | (4,3,2) |
| 78.08 | 1.2239 | 16.3 | (4,3,1) |
| 81.55 | 1.1805 | 11.4 | (4,4,3) |
| 82.69 | 1.1670 | 1.7 | (4,4,2) |
| 87.26 | 1.1173 | 1.8 | (4,4,4) |
Energy Properties
Formation Energy/atom
-0.26883
eV/atom
Energy/atom
-18.31815
eV/atom
Energy above Hull
1.6929
eV/atom
Uncorrected Energy
-4.1939
eV/atom
Volume/atom
19.33
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.1454
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.001250
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.423
Family
Binary Alloy
Matrix Element
S · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10195
Reference Citation
The crystal structure and related material properties of LuS2 were obtained from the Materials Project database (MP-ID: mp-10195, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_LuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47352409
_cell_length_b 5.47352409
_cell_length_c 5.47352409
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuS2
_chemical_formula_sum 'Lu2 S4'
_cell_volume 115.95409838
_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
Lu Lu0 1 0.25000000 0.25000000 0.25000000 1.0
Lu Lu1 1 0.00000000 0.00000000 0.00000000 1.0
S S2 1 0.62500000 0.62500000 0.12500000 1.0
S S3 1 0.62500000 0.12500000 0.62500000 1.0
S S4 1 0.62500000 0.62500000 0.62500000 1.0
S S5 1 0.12500000 0.62500000 0.62500000 1.0
