AlCu
传统材料 TRAMP-ID: mp-1022721 · Space group: Pm-3m (#221)
Basic Information
Formula
AlCu
MP-ID
mp-1022721
Elements
2
Sites
2
Density
5.5815
g/cm³
Volume
26.93
ų
Cell a
2.9975
Å
Cell b
2.9975
Å
Cell c
2.9975
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 6)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 29.81 | 2.9975 | 26.1 | (1,0,0) |
| 42.66 | 2.1196 | 100.0 | (1,1,0) |
| 52.91 | 1.7306 | 6.5 | (1,1,1) |
| 61.91 | 1.4988 | 15.5 | (2,0,0) |
| 70.21 | 1.3405 | 7.3 | (2,1,0) |
| 78.10 | 1.2237 | 30.2 | (2,1,1) |
Energy Properties
Formation Energy/atom
-0.16842
eV/atom
Energy/atom
-8.95787
eV/atom
Energy above Hull
0.0741
eV/atom
Uncorrected Energy
-4.0618
eV/atom
Volume/atom
13.47
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
0.0003
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
KVRH
107.236
GPa
GVRH
22.993
GPa
Young's Modulus E
64.378
GPa
Poisson Ratio ν
0.400
Pugh Ratio K/G
4.664
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
-5.728
Lame λ
91.907
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.785
Family
Al-based Alloy
Matrix Element
Al · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1022721
Reference Citation
The crystal structure and related material properties of AlCu were obtained from the Materials Project database (MP-ID: mp-1022721, 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_AlCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.99750900
_cell_length_b 2.99750900
_cell_length_c 2.99750900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCu
_chemical_formula_sum 'Al1 Cu1'
_cell_volume 26.93279883
_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
Al Al0 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu1 1 0.50000000 0.50000000 0.50000000 1.0
