LuS
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-656 · Space group: Fm-3m (#225)
Basic Information
Formula
LuS
MP-ID
mp-656
Elements
2
Sites
2
Density
8.9680
g/cm³
Volume
38.33
ų
Cell a
3.7847
Å
Cell b
3.7847
Å
Cell c
3.7847
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
Yes
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 |
|---|---|---|---|
| 28.89 | 3.0902 | 44.2 | (0,1,0) |
| 28.89 | 3.0902 | 44.2 | (1,1,1) |
| 33.48 | 2.6762 | 100.0 | (1,1,0) |
| 48.08 | 1.8924 | 11.9 | (0,1,-1) |
| 48.08 | 1.8924 | 47.8 | (1,2,1) |
| 48.08 | 1.8924 | 11.9 | (2,1,1) |
| 57.07 | 1.6138 | 10.6 | (1,-1,1) |
| 57.07 | 1.6138 | 10.6 | (1,1,-1) |
| 57.07 | 1.6138 | 17.7 | (2,2,1) |
| 57.07 | 1.6138 | 3.5 | (2,1,0) |
| 59.86 | 1.5451 | 12.4 | (0,2,0) |
| 59.86 | 1.5451 | 12.4 | (2,2,2) |
| 70.36 | 1.3381 | 11.5 | (2,2,0) |
| 77.78 | 1.2279 | 2.9 | (0,2,-1) |
| 77.78 | 1.2279 | 4.3 | (1,-2,0) |
| 77.78 | 1.2279 | 1.4 | (1,0,-2) |
| 77.78 | 1.2279 | 5.8 | (2,3,2) |
| 77.78 | 1.2279 | 2.9 | (3,2,2) |
| 80.20 | 1.1968 | 5.4 | (1,2,-1) |
| 80.20 | 1.1968 | 21.5 | (2,3,1) |
| 80.20 | 1.1968 | 5.4 | (3,2,1) |
| 89.76 | 1.0926 | 4.3 | (1,-2,1) |
| 89.76 | 1.0926 | 6.4 | (1,0,3) |
| 89.76 | 1.0926 | 2.1 | (0,1,3) |
Energy Properties
Formation Energy/atom
-2.10851
eV/atom
Energy/atom
-25.16547
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-25.1655
eV/atom
Volume/atom
19.17
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0001
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
104.585
GPa
GVRH
42.384
GPa
Young's Modulus E
112.020
GPa
Poisson Ratio ν
0.321
Pugh Ratio K/G
2.468
Vickers Hardness Est.
3.223
GPa
Ductility
Brittle
Anisotropy
4.742
Lame λ
76.329
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Lu · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.544
Family
Binary Alloy
Matrix Element
Lu · 0.500
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
4.7420
Homogeneous Poisson ν
0.3210
Debye Temperature
504.3
K
Sound Velocity
2,435.0
m/s
Homogeneity
0.3210
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-656
Reference Citation
The crystal structure and related material properties of LuS were obtained from the Materials Project database (MP-ID: mp-656, 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_LuS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78473832
_cell_length_b 3.78473953
_cell_length_c 3.78473948
_cell_angle_alpha 60.00001847
_cell_angle_beta 60.00000787
_cell_angle_gamma 60.00001055
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuS
_chemical_formula_sum 'Lu1 S1'
_cell_volume 38.33477936
_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
Lu Lu0 1 0.00000000 0.00000000 -0.00000000 1.0
S S1 1 0.50000000 0.50000000 0.50000000 1.0
