LuAs
传统材料 TRAMP-ID: mp-1009016 · Space group: Pm-3m (#221)
Basic Information
Formula
LuAs
MP-ID
mp-1009016
Elements
2
Sites
2
Density
9.6001
g/cm³
Volume
43.22
ų
Cell a
3.5095
Å
Cell b
3.5095
Å
Cell c
3.5095
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 |
|---|---|---|---|
| 25.38 | 3.5095 | 17.9 | (1,0,0) |
| 36.20 | 2.4816 | 100.0 | (1,1,0) |
| 44.73 | 2.0262 | 5.5 | (1,1,1) |
| 52.12 | 1.7547 | 17.7 | (2,0,0) |
| 58.84 | 1.5695 | 7.5 | (2,1,0) |
| 65.11 | 1.4327 | 36.1 | (2,1,1) |
| 76.82 | 1.2408 | 11.3 | (2,2,0) |
| 82.45 | 1.1698 | 3.7 | (2,2,1) |
| 88.00 | 1.1098 | 16.5 | (3,1,0) |
Energy Properties
Formation Energy/atom
-1.23753
eV/atom
Energy/atom
-27.63124
eV/atom
Energy above Hull
0.4992
eV/atom
Uncorrected Energy
-5.5609
eV/atom
Volume/atom
21.61
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
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Lu · 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
Lu · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1009016
Reference Citation
The crystal structure and related material properties of LuAs were obtained from the Materials Project database (MP-ID: mp-1009016, 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_LuAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50945900
_cell_length_b 3.50945900
_cell_length_c 3.50945900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuAs
_chemical_formula_sum 'Lu1 As1'
_cell_volume 43.22355856
_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
As As1 1 0.50000000 0.50000000 0.50000000 1.0
