LuS2
Traditional Materials TRAMP-ID: mp-1018792 · Space group: P4/nmm (#129)
Basic Information
Formula
LuS2
MP-ID
mp-1018792
Elements
2
Sites
6
Density
7.1415
g/cm³
Volume
111.19
ų
Cell a
3.7838
Å
Cell b
3.7838
Å
Cell c
7.7662
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/nmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 11.39 | 7.7662 | 4.7 | (0,0,1) |
| 22.90 | 3.8831 | 100.0 | (0,0,2) |
| 26.20 | 3.4016 | 86.8 | (1,0,-1) |
| 26.20 | 3.4016 | 86.8 | (1,0,1) |
| 26.20 | 3.4015 | 86.8 | (0,1,-1) |
| 26.20 | 3.4015 | 86.8 | (0,1,1) |
| 33.49 | 2.6756 | 65.2 | (1,1,0) |
| 33.49 | 2.6755 | 65.2 | (1,-1,0) |
| 34.65 | 2.5887 | 34.8 | (0,0,3) |
| 35.49 | 2.5297 | 12.1 | (1,1,-1) |
| 35.49 | 2.5297 | 12.1 | (1,1,1) |
| 35.49 | 2.5296 | 12.1 | (1,-1,-1) |
| 35.49 | 2.5296 | 12.1 | (1,-1,1) |
| 40.96 | 2.2032 | 50.4 | (1,1,-2) |
| 40.96 | 2.2032 | 50.3 | (1,1,2) |
| 40.96 | 2.2032 | 50.3 | (1,-1,-2) |
| 40.96 | 2.2032 | 50.3 | (1,-1,2) |
| 42.30 | 2.1366 | 35.9 | (1,0,-3) |
| 42.30 | 2.1365 | 35.9 | (0,1,-3) |
| 42.30 | 2.1365 | 35.9 | (1,0,3) |
| 42.30 | 2.1365 | 35.9 | (0,1,3) |
| 46.79 | 1.9416 | 18.1 | (0,0,4) |
| 48.09 | 1.8919 | 44.0 | (2,0,0) |
| 48.09 | 1.8919 | 44.0 | (0,2,0) |
Energy Properties
Formation Energy/atom
-1.82802
eV/atom
Energy/atom
-19.87733
eV/atom
Energy above Hull
0.1337
eV/atom
Uncorrected Energy
-19.8773
eV/atom
Volume/atom
18.53
ų
c/a Ratio
2.0525
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
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
0.533
Family
Binary Alloy
Matrix Element
S · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018792
Reference Citation
The crystal structure and related material properties of LuS2 were obtained from the Materials Project database (MP-ID: mp-1018792, 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_LuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78383089
_cell_length_b 3.78374851
_cell_length_c 7.76618220
_cell_angle_alpha 90.00039347
_cell_angle_beta 90.00098579
_cell_angle_gamma 89.99727739
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuS2
_chemical_formula_sum 'Lu2 S4'
_cell_volume 111.18893134
_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 0.74998389 0.74993029 0.72674946 1.0
Lu Lu1 1 0.24998011 0.24993169 0.27321784 1.0
S S2 1 0.75003898 0.75001027 0.36929289 1.0
S S3 1 0.24996544 0.25001472 0.63073818 1.0
S S4 1 0.75005799 0.25005736 0.00000262 1.0
S S5 1 0.24997260 0.75005467 -0.00000000 1.0
