LuAl3
Traditional Materials TRAMP-ID: mp-973539 · Space group: P6_3/mmc (#194)
Basic Information
Formula
LuAl3
MP-ID
mp-973539
Elements
2
Sites
8
Density
5.7662
g/cm³
Volume
147.39
ų
Cell a
6.0902
Å
Cell b
6.0902
Å
Cell c
4.5887
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
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 |
|---|---|---|---|
| 16.81 | 5.2742 | 33.3 | (1,-1,0,0) |
| 16.81 | 5.2742 | 16.6 | (1,0,-1,0) |
| 25.73 | 3.4619 | 55.8 | (0,1,-1,1) |
| 25.73 | 3.4619 | 55.8 | (1,-1,0,1) |
| 25.73 | 3.4619 | 55.8 | (1,0,-1,1) |
| 29.33 | 3.0451 | 25.6 | (1,-2,1,0) |
| 29.33 | 3.0451 | 51.2 | (2,-1,-1,0) |
| 34.00 | 2.6371 | 12.5 | (0,2,-2,0) |
| 34.00 | 2.6371 | 12.5 | (2,-2,0,0) |
| 34.00 | 2.6371 | 12.5 | (2,0,-2,0) |
| 39.27 | 2.2944 | 34.6 | (0,0,0,2) |
| 39.41 | 2.2864 | 100.0 | (2,-2,0,1) |
| 39.41 | 2.2864 | 50.0 | (2,0,-2,1) |
| 42.99 | 2.1039 | 6.8 | (1,-1,0,2) |
| 42.99 | 2.1039 | 3.4 | (1,0,-1,2) |
| 45.50 | 1.9935 | 6.0 | (2,-3,1,0) |
| 45.50 | 1.9935 | 3.0 | (1,2,-3,0) |
| 45.50 | 1.9935 | 3.0 | (3,-2,-1,0) |
| 45.50 | 1.9935 | 3.0 | (2,1,-3,0) |
| 45.50 | 1.9935 | 3.0 | (3,-1,-2,0) |
| 49.76 | 1.8324 | 12.2 | (1,-2,1,2) |
| 49.76 | 1.8324 | 24.4 | (2,-1,-1,2) |
| 49.88 | 1.8284 | 15.1 | (2,-3,1,1) |
| 49.88 | 1.8284 | 7.5 | (1,2,-3,1) |
Energy Properties
Formation Energy/atom
-0.42866
eV/atom
Energy/atom
-14.99771
eV/atom
Energy above Hull
0.0086
eV/atom
Uncorrected Energy
-14.9977
eV/atom
Volume/atom
18.42
ų
c/a Ratio
0.7535
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
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
Al · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.801
Family
Al-based Alloy
Matrix Element
Al · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-973539
Reference Citation
The crystal structure and related material properties of LuAl3 were obtained from the Materials Project database (MP-ID: mp-973539, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_LuAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09014707
_cell_length_b 6.09015736
_cell_length_c 4.58871703
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00004110
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuAl3
_chemical_formula_sum 'Lu2 Al6'
_cell_volume 147.39339538
_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
Lu Lu0 1 0.33333300 0.66666600 0.75000000 1.0
Lu Lu1 1 0.66666700 0.33333300 0.25000000 1.0
Al Al2 1 0.15026268 0.30052437 0.25000000 1.0
Al Al3 1 0.69947263 0.84973632 0.25000000 1.0
Al Al4 1 0.15026268 0.84973632 0.25000000 1.0
Al Al5 1 0.84973732 0.69947463 0.75000000 1.0
Al Al6 1 0.30052537 0.15026268 0.75000000 1.0
Al Al7 1 0.84973732 0.15026268 0.75000000 1.0
