LaS2
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-1018751 · Space group: P4/nmm (#129)
Basic Information
Formula
LaS2
MP-ID
mp-1018751
Elements
2
Sites
6
Density
4.9514
g/cm³
Volume
136.18
ų
Cell a
4.0463
Å
Cell b
4.0463
Å
Cell c
8.3177
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 |
|---|---|---|---|
| 10.64 | 8.3177 | 1.2 | (0,0,1) |
| 21.37 | 4.1588 | 28.9 | (0,0,2) |
| 24.46 | 3.6386 | 100.0 | (1,0,1) |
| 31.26 | 2.8612 | 42.4 | (1,1,0) |
| 32.29 | 2.7726 | 16.4 | (0,0,3) |
| 33.11 | 2.7056 | 23.3 | (1,1,1) |
| 38.18 | 2.3572 | 73.2 | (1,1,2) |
| 39.40 | 2.2872 | 46.4 | (1,0,3) |
| 43.52 | 2.0794 | 5.5 | (0,0,4) |
| 44.80 | 2.0232 | 33.5 | (2,0,0) |
| 45.56 | 1.9911 | 5.5 | (1,1,3) |
| 49.27 | 1.8495 | 7.0 | (1,0,4) |
| 50.14 | 1.8193 | 12.8 | (2,0,2) |
| 51.70 | 1.7682 | 27.5 | (2,1,1) |
| 54.56 | 1.6821 | 2.2 | (1,1,4) |
| 56.29 | 1.6343 | 12.2 | (2,0,3) |
| 60.14 | 1.5386 | 10.3 | (1,0,5) |
| 61.16 | 1.5154 | 25.0 | (2,1,3) |
| 64.23 | 1.4501 | 6.9 | (2,0,4) |
| 64.83 | 1.4381 | 7.5 | (1,1,5) |
| 65.21 | 1.4306 | 10.6 | (2,2,0) |
| 68.77 | 1.3651 | 5.1 | (2,1,4) |
| 69.48 | 1.3528 | 4.8 | (2,2,2) |
| 70.77 | 1.3314 | 5.3 | (3,0,1) |
Energy Properties
Formation Energy/atom
-2.04557
eV/atom
Energy/atom
-17.31652
eV/atom
Energy above Hull
0.0966
eV/atom
Uncorrected Energy
-6.1694
eV/atom
Volume/atom
22.70
ų
c/a Ratio
2.0556
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0025
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
KVRH
79.438
GPa
GVRH
41.711
GPa
Young's Modulus E
106.494
GPa
Poisson Ratio ν
0.277
Pugh Ratio K/G
1.904
Vickers Hardness Est.
5.347
GPa
Ductility
Brittle
Anisotropy
0.041
Lame λ
51.631
GPa
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
0.638
Family
Binary Alloy
Matrix Element
S · 0.667
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0410
Homogeneous Poisson ν
0.2770
Debye Temperature
339.8
K
Sound Velocity
3,232.5
m/s
Homogeneity
0.2770
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018751
Reference Citation
The crystal structure and related material properties of LaS2 were obtained from the Materials Project database (MP-ID: mp-1018751, 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_LaS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04634300
_cell_length_b 4.04634300
_cell_length_c 8.31767800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaS2
_chemical_formula_sum 'La2 S4'
_cell_volume 136.18444087
_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
La La0 1 0.00000000 0.50000000 0.72423300 1.0
La La1 1 0.50000000 0.00000000 0.27576700 1.0
S S2 1 0.00000000 0.50000000 0.36397200 1.0
S S3 1 0.50000000 0.00000000 0.63602800 1.0
S S4 1 0.00000000 0.00000000 0.00000000 1.0
S S5 1 0.50000000 0.50000000 0.00000000 1.0
