Basic Information
Formula
Al2Cu
MP-ID
mp-998
Elements
2
Sites
6
Density
4.5339
g/cm³
Volume
86.08
ų
Cell a
4.7855
Å
Cell b
4.8695
Å
Cell c
4.8695
Å
α Angle
76.03
°
β Angle
60.57
°
γ Angle
60.57
°
Space Group
I4/mcm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
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 |
|---|---|---|---|
| 20.95 | 4.2411 | 100.0 | (0,1,0) |
| 29.79 | 2.9989 | 33.2 | (0,1,1) |
| 38.47 | 2.3398 | 6.3 | (1,0,2) |
| 38.47 | 2.3398 | 31.6 | (1,1,-1) |
| 38.47 | 2.3398 | 12.7 | (1,2,0) |
| 42.64 | 2.1205 | 16.9 | (0,0,2) |
| 42.64 | 2.1205 | 16.9 | (0,2,0) |
| 43.42 | 2.0840 | 37.8 | (2,1,2) |
| 43.42 | 2.0840 | 37.8 | (2,1,0) |
| 47.97 | 1.8967 | 55.6 | (0,2,-1) |
| 47.97 | 1.8967 | 18.5 | (0,2,1) |
| 48.68 | 1.8704 | 15.3 | (2,0,2) |
| 48.68 | 1.8704 | 46.0 | (2,0,0) |
| 58.13 | 1.5870 | 11.1 | (2,1,3) |
| 58.13 | 1.5870 | 3.7 | (2,3,1) |
| 62.49 | 1.4863 | 3.8 | (2,0,3) |
| 62.49 | 1.4863 | 5.0 | (2,2,-1) |
| 62.49 | 1.4863 | 1.3 | (2,3,2) |
| 67.27 | 1.3918 | 1.6 | (1,2,-2) |
| 67.27 | 1.3918 | 3.2 | (1,-1,-2) |
| 68.43 | 1.3710 | 2.3 | (3,1,3) |
| 68.43 | 1.3710 | 4.5 | (3,1,0) |
| 68.43 | 1.3710 | 2.3 | (3,3,1) |
| 70.17 | 1.3412 | 8.0 | (0,1,3) |
Energy Properties
Formation Energy/atom
-0.16507
eV/atom
Energy/atom
-8.26873
eV/atom
Energy above Hull
0.0476
eV/atom
Uncorrected Energy
-8.2687
eV/atom
Volume/atom
14.35
ų
c/a Ratio
1.0176
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
KVRH
107.587
GPa
GVRH
47.617
GPa
Young's Modulus E
124.486
GPa
Poisson Ratio ν
0.307
Pugh Ratio K/G
2.259
Vickers Hardness Est.
4.385
GPa
Ductility
Brittle
Anisotropy
0.544
Lame λ
75.842
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.667
Element Family
PostTransition-Noble
Solute Fraction
0.333
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.5440
Homogeneous Poisson ν
0.3070
Debye Temperature
443.8
K
Sound Velocity
3,623.1
m/s
Homogeneity
0.3070
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-998
Reference Citation
The crystal structure and related material properties of Al2Cu were obtained from the Materials Project database (MP-ID: mp-998, 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_Al2Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78547458
_cell_length_b 4.86949270
_cell_length_c 4.86949425
_cell_angle_alpha 76.02802962
_cell_angle_beta 60.56914009
_cell_angle_gamma 60.56914686
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2Cu
_chemical_formula_sum 'Al4 Cu2'
_cell_volume 86.07526115
_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
Al Al0 1 0.15860591 0.50000000 0.18278617 1.0
Al Al1 1 0.34139409 0.81721383 0.50000000 1.0
Al Al2 1 0.65860591 0.18278617 0.50000000 1.0
Al Al3 1 0.84139409 0.50000000 0.81721383 1.0
Cu Cu4 1 0.25000000 0.00000000 0.00000000 1.0
Cu Cu5 1 0.75000000 0.00000000 0.00000000 1.0
