LuCu2
传统材料 TRAMP-ID: mp-1025122 · Space group: Imma (#74)
Basic Information
Formula
LuCu2
MP-ID
mp-1025122
Elements
2
Sites
6
Density
10.1226
g/cm³
Volume
99.10
ų
Cell a
4.2204
Å
Cell b
5.2939
Å
Cell c
5.2939
Å
α Angle
76.54
°
β Angle
66.51
°
γ Angle
66.51
°
Space Group
Imma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 18.34 | 4.8364 | 1.7 | (0,1,0) |
| 24.48 | 3.6359 | 25.1 | (1,0,0) |
| 24.48 | 3.6359 | 25.1 | (1,1,1) |
| 24.87 | 3.5807 | 17.0 | (0,1,1) |
| 27.20 | 3.2790 | 8.7 | (0,1,-1) |
| 35.62 | 2.5206 | 42.2 | (1,0,-1) |
| 35.62 | 2.5206 | 42.2 | (1,2,1) |
| 36.91 | 2.4350 | 100.0 | (1,1,-1) |
| 36.91 | 2.4350 | 100.0 | (1,2,0) |
| 37.18 | 2.4182 | 74.8 | (0,2,0) |
| 40.20 | 2.2431 | 28.2 | (0,2,1) |
| 42.86 | 2.1102 | 64.6 | (2,1,1) |
| 43.27 | 2.0907 | 29.0 | (0,2,-1) |
| 43.56 | 2.0778 | 38.3 | (1,-1,-1) |
| 43.56 | 2.0778 | 38.3 | (1,2,2) |
| 50.18 | 1.8180 | 2.7 | (2,0,0) |
| 50.18 | 1.8180 | 2.7 | (2,2,2) |
| 51.50 | 1.7745 | 3.5 | (2,2,0) |
| 56.10 | 1.6395 | 13.0 | (0,2,-2) |
| 57.14 | 1.6121 | 11.7 | (0,3,0) |
| 57.67 | 1.5985 | 8.9 | (1,-1,-2) |
| 57.67 | 1.5985 | 8.9 | (1,3,2) |
| 58.01 | 1.5900 | 20.3 | (2,1,-1) |
| 58.01 | 1.5900 | 20.3 | (2,3,1) |
Energy Properties
Formation Energy/atom
-0.30115
eV/atom
Energy/atom
-20.22564
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.2256
eV/atom
Volume/atom
16.52
ų
c/a Ratio
1.2544
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
Cu · 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
Cu-based Alloy
Matrix Element
Cu · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025122
Reference Citation
The crystal structure and related material properties of LuCu2 were obtained from the Materials Project database (MP-ID: mp-1025122, 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_LuCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22036238
_cell_length_b 5.29391098
_cell_length_c 5.29391098
_cell_angle_alpha 76.54200594
_cell_angle_beta 66.50899144
_cell_angle_gamma 66.50899144
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuCu2
_chemical_formula_sum 'Lu2 Cu4'
_cell_volume 99.10089097
_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 0.45235689 0.29764311 0.79764311 1.0
Lu Lu1 1 0.54764311 0.70235689 0.20235689 1.0
Cu Cu2 1 0.83650314 0.11101823 0.21597449 1.0
Cu Cu3 1 0.16349686 0.88898177 0.78402551 1.0
Cu Cu4 1 0.83650314 0.71597449 0.61101823 1.0
Cu Cu5 1 0.16349686 0.28402551 0.38898177 1.0
