LuAu2
传统材料 TRAMP-ID: mp-1018152 · Space group: I4/mmm (#139)
Basic Information
Formula
LuAu2
MP-ID
mp-1018152
Elements
2
Sites
3
Density
15.9835
g/cm³
Volume
59.10
ų
Cell a
3.6449
Å
Cell b
3.6449
Å
Cell c
5.1414
Å
α Angle
110.76
°
β Angle
110.76
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 17)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 34.81 | 2.5774 | 100.0 | (1,-1,0) |
| 39.16 | 2.3005 | 72.7 | (1,0,-2) |
| 39.16 | 2.3005 | 72.7 | (1,0,1) |
| 50.05 | 1.8225 | 36.3 | (2,0,-1) |
| 62.65 | 1.4829 | 9.2 | (0,0,3) |
| 65.32 | 1.4285 | 16.4 | (2,1,-3) |
| 65.32 | 1.4285 | 16.4 | (2,-1,-2) |
| 65.32 | 1.4285 | 32.9 | (2,-1,1) |
| 73.49 | 1.2887 | 11.8 | (2,-2,0) |
| 73.71 | 1.2853 | 5.8 | (1,1,-4) |
| 73.71 | 1.2853 | 11.6 | (1,-1,3) |
| 73.71 | 1.2853 | 5.8 | (1,1,2) |
| 83.95 | 1.1526 | 17.1 | (3,-1,-1) |
| 84.17 | 1.1502 | 8.4 | (2,0,-4) |
| 84.17 | 1.1502 | 8.4 | (2,0,2) |
| 86.58 | 1.1243 | 8.0 | (3,0,-3) |
| 86.58 | 1.1243 | 8.0 | (3,0,0) |
Energy Properties
Formation Energy/atom
-0.97485
eV/atom
Energy/atom
-47.39145
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-47.3914
eV/atom
Volume/atom
19.70
ų
c/a Ratio
1.4106
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
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Au · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.788
Family
Binary Alloy
Matrix Element
Au · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018152
Reference Citation
The crystal structure and related material properties of LuAu2 were obtained from the Materials Project database (MP-ID: mp-1018152, 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_LuAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64493780
_cell_length_b 3.64493780
_cell_length_c 5.14137919
_cell_angle_alpha 110.76102798
_cell_angle_beta 110.76102798
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuAu2
_chemical_formula_sum 'Lu1 Au2'
_cell_volume 59.10360433
_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
Au Au1 1 0.66394251 0.66394251 0.32788402 1.0
Au Au2 1 0.33605749 0.33605749 0.67211598 1.0
