Basic Information
Formula
AlCuPd2
MP-ID
mp-866296
Elements
3
Sites
4
Density
9.2607
g/cm³
Volume
54.40
ų
Cell a
4.2541
Å
Cell b
4.2524
Å
Cell c
4.2524
Å
α Angle
60.03
°
β Angle
59.99
°
γ Angle
59.99
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
Yes
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 |
|---|---|---|---|
| 25.65 | 3.4726 | 7.0 | (1,0,0) |
| 25.65 | 3.4726 | 7.0 | (0,1,0) |
| 25.65 | 3.4726 | 7.0 | (0,0,1) |
| 25.65 | 3.4725 | 7.0 | (1,1,1) |
| 29.70 | 3.0082 | 39.7 | (1,1,0) |
| 29.70 | 3.0082 | 39.7 | (1,0,1) |
| 29.72 | 3.0057 | 39.6 | (0,1,1) |
| 42.50 | 2.1271 | 100.0 | (0,1,-1) |
| 42.50 | 2.1271 | 100.0 | (2,1,1) |
| 42.52 | 2.1262 | 99.9 | (1,-1,0) |
| 42.52 | 2.1262 | 99.9 | (1,0,-1) |
| 42.52 | 2.1262 | 99.9 | (1,2,1) |
| 42.52 | 2.1262 | 99.9 | (1,1,2) |
| 50.30 | 1.8139 | 1.1 | (1,-1,1) |
| 50.30 | 1.8139 | 1.1 | (1,1,-1) |
| 50.30 | 1.8139 | 2.1 | (2,1,0) |
| 50.30 | 1.8139 | 1.1 | (1,2,0) |
| 50.30 | 1.8139 | 1.1 | (1,0,2) |
| 50.30 | 1.8138 | 1.1 | (2,2,1) |
| 50.30 | 1.8138 | 1.1 | (2,1,2) |
| 50.34 | 1.8128 | 1.1 | (1,-1,-1) |
| 50.34 | 1.8128 | 1.1 | (0,2,1) |
| 50.34 | 1.8128 | 1.1 | (0,1,2) |
| 50.34 | 1.8127 | 1.1 | (1,2,2) |
Energy Properties
Formation Energy/atom
-0.63012
eV/atom
Energy/atom
-16.50507
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.5051
eV/atom
Volume/atom
13.60
ų
c/a Ratio
0.9996
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
161.409
GPa
GVRH
15.865
GPa
Young's Modulus E
46.085
GPa
Poisson Ratio ν
0.452
Pugh Ratio K/G
10.174
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
-18.075
Lame λ
150.832
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pd · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.509
Family
Pd-rich Multi-Component
Matrix Element
Pd · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-866296
Reference Citation
The crystal structure and related material properties of AlCuPd2 were obtained from the Materials Project database (MP-ID: mp-866296, 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_AlCuPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25413576
_cell_length_b 4.25235890
_cell_length_c 4.25235435
_cell_angle_alpha 60.02930662
_cell_angle_beta 59.98797577
_cell_angle_gamma 59.98798690
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCuPd2
_chemical_formula_sum 'Al1 Cu1 Pd2'
_cell_volume 54.39673719
_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 0.25000088 0.25000165 0.24999994 1.0
Cu Cu1 1 0.75000079 0.75000059 0.75000301 1.0
Pd Pd2 1 0.00000205 0.00000108 0.99999667 1.0
Pd Pd3 1 0.49999728 0.49999467 0.49999938 1.0
