LaSe
Traditional Materials TRAMP-ID: mp-1065583 · Space group: C2/m (#12)
Basic Information
Formula
LaSe
MP-ID
mp-1065583
Elements
2
Sites
4
Density
2.3742
g/cm³
Volume
304.76
ų
Cell a
4.2179
Å
Cell b
4.2179
Å
Cell c
17.1521
Å
α Angle
87.96
°
β Angle
87.96
°
γ Angle
89.95
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
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 16)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 5.16 | 17.1303 | 100.0 | (0,0,1) |
| 10.33 | 8.5651 | 7.2 | (0,0,2) |
| 20.74 | 4.2826 | 1.8 | (0,0,4) |
| 26.01 | 3.4261 | 2.6 | (0,0,5) |
| 29.97 | 2.9813 | 2.7 | (1,-1,0) |
| 29.99 | 2.9799 | 2.7 | (1,1,0) |
| 30.18 | 2.9611 | 2.3 | (1,1,1) |
| 30.43 | 2.9372 | 3.8 | (1,-1,1) |
| 30.71 | 2.9111 | 1.5 | (1,1,-1) |
| 31.33 | 2.8550 | 1.9 | (0,0,6) |
| 31.78 | 2.8156 | 1.0 | (1,-1,2) |
| 40.09 | 2.2490 | 1.6 | (1,-1,5) |
| 42.91 | 2.1076 | 2.0 | (2,0,0) |
| 43.05 | 2.1009 | 1.7 | (2,0,1) |
| 43.45 | 2.0829 | 1.2 | (2,0,-1) |
| 43.91 | 2.0620 | 1.5 | (1,-1,6) |
Energy Properties
Formation Energy/atom
-2.02110
eV/atom
Energy/atom
-24.04927
eV/atom
Energy above Hull
0.2429
eV/atom
Uncorrected Energy
-5.9674
eV/atom
Volume/atom
76.19
ų
c/a Ratio
4.0665
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0003
μB
Mag. Ordering
NM
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
La · 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
0.382
Family
Binary Alloy
Matrix Element
La · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1065583
Reference Citation
The crystal structure and related material properties of LaSe were obtained from the Materials Project database (MP-ID: mp-1065583, 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_LaSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21791774
_cell_length_b 4.21791774
_cell_length_c 17.15207726
_cell_angle_alpha 87.95595617
_cell_angle_beta 87.95595617
_cell_angle_gamma 89.95462471
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSe
_chemical_formula_sum 'La2 Se2'
_cell_volume 304.76144846
_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 0.75960000 0.75960000 0.42454700 1.0
La La1 1 0.24040000 0.24040000 0.57545300 1.0
Se Se2 1 0.26333100 0.26333100 0.39754000 1.0
Se Se3 1 0.73666900 0.73666900 0.60246000 1.0
