LaS
传统材料 TRAMP-ID: mp-1008998 · Space group: Pm-3m (#221)
Basic Information
Formula
LaS
MP-ID
mp-1008998
Elements
2
Sites
2
Density
6.2112
g/cm³
Volume
45.71
ų
Cell a
3.5755
Å
Cell b
3.5755
Å
Cell c
3.5755
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 9)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.90 | 3.5755 | 45.4 | (1,0,0) |
| 35.51 | 2.5282 | 100.0 | (1,1,0) |
| 43.86 | 2.0643 | 14.2 | (1,1,1) |
| 51.09 | 1.7877 | 17.3 | (2,0,0) |
| 57.65 | 1.5990 | 19.3 | (2,1,0) |
| 63.76 | 1.4597 | 35.0 | (2,1,1) |
| 75.16 | 1.2641 | 10.8 | (2,2,0) |
| 80.61 | 1.1918 | 9.1 | (2,2,1) |
| 85.97 | 1.1307 | 15.6 | (3,1,0) |
Energy Properties
Formation Energy/atom
-2.11080
eV/atom
Energy/atom
-21.00021
eV/atom
Energy above Hull
0.3196
eV/atom
Uncorrected Energy
-6.3797
eV/atom
Volume/atom
22.85
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
0.2857
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.006250
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
La · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.344
Family
Binary Alloy
Matrix Element
La · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1008998
Reference Citation
The crystal structure and related material properties of LaS were obtained from the Materials Project database (MP-ID: mp-1008998, 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_LaS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57545200
_cell_length_b 3.57545200
_cell_length_c 3.57545200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaS
_chemical_formula_sum 'La1 S1'
_cell_volume 45.70806709
_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
La La0 1 0.00000000 0.00000000 0.00000000 1.0
S S1 1 0.50000000 0.50000000 0.50000000 1.0
