AlPd
Traditional Materials TRAMP-ID: mp-669546 · Space group: R-3 (#148)
Basic Information
Formula
AlPd
MP-ID
mp-669546
Elements
2
Sites
26
Density
7.7269
g/cm³
Volume
372.69
ų
Cell a
9.1969
Å
Cell b
9.1969
Å
Cell c
9.1969
Å
α Angle
116.43
°
β Angle
116.43
°
γ Angle
116.43
°
Space Group
R-3
Point Group
-3
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 18.03 | 4.9203 | 1.2 | (1,0,0) |
| 24.22 | 3.6753 | 19.7 | (1,0,-2) |
| 24.22 | 3.6753 | 9.8 | (2,0,-1) |
| 29.18 | 3.0605 | 58.8 | (2,1,-2) |
| 30.25 | 2.9547 | 3.8 | (3,-1,-2) |
| 31.39 | 2.8499 | 3.8 | (3,-1,-1) |
| 33.47 | 2.6775 | 3.9 | (3,0,-2) |
| 34.42 | 2.6058 | 1.2 | (3,0,-3) |
| 38.36 | 2.3467 | 22.5 | (2,1,-1) |
| 38.36 | 2.3467 | 1.9 | (2,-1,1) |
| 39.12 | 2.3028 | 3.7 | (3,-1,-3) |
| 39.12 | 2.3028 | 4.4 | (3,1,-3) |
| 39.12 | 2.3028 | 3.7 | (3,-3,1) |
| 39.95 | 2.2567 | 1.9 | (4,-2,-2) |
| 40.85 | 2.2090 | 9.9 | (4,-1,-2) |
| 41.66 | 2.1682 | 100.0 | (4,-1,-3) |
| 41.82 | 2.1601 | 44.0 | (3,0,-1) |
| 41.82 | 2.1601 | 17.0 | (3,-1,0) |
| 43.46 | 2.0821 | 3.2 | (2,2,-2) |
| 43.46 | 2.0821 | 1.6 | (2,-2,2) |
| 45.06 | 2.0119 | 3.3 | (2,-1,-3) |
| 45.06 | 2.0119 | 1.7 | (3,1,-2) |
| 46.46 | 1.9544 | 1.8 | (4,-4,0) |
| 49.61 | 1.8376 | 5.6 | (2,0,-4) |
Energy Properties
Formation Energy/atom
-0.92766
eV/atom
Energy/atom
-15.77394
eV/atom
Energy above Hull
0.0079
eV/atom
Uncorrected Energy
-15.7739
eV/atom
Volume/atom
14.33
ų
c/a Ratio
1.0000
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
149.807
GPa
GVRH
62.629
GPa
Young's Modulus E
164.906
GPa
Poisson Ratio ν
0.317
Pugh Ratio K/G
2.392
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.507
Lame λ
108.054
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.784
Family
Al-based Alloy
Matrix Element
Al · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-669546
Reference Citation
The crystal structure and related material properties of AlPd were obtained from the Materials Project database (MP-ID: mp-669546, 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_AlPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.19692258
_cell_length_b 9.19692265
_cell_length_c 9.19692389
_cell_angle_alpha 116.42589225
_cell_angle_beta 116.42590915
_cell_angle_gamma 116.42588928
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlPd
_chemical_formula_sum 'Al13 Pd13'
_cell_volume 372.68846216
_cell_formula_units_Z 13
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 0.34619127 0.09747112 0.05529594 1.0
Al Al1 1 0.75261859 0.15404612 0.59777384 1.0
Al Al2 1 0.15404612 0.59777384 0.75261859 1.0
Al Al3 1 0.24738141 0.84595388 0.40222616 1.0
Al Al4 1 0.84595388 0.40222616 0.24738141 1.0
Al Al5 1 0.05529594 0.34619127 0.09747112 1.0
Al Al6 1 0.90252888 0.94470406 0.65380873 1.0
Al Al7 1 0.40222616 0.24738141 0.84595388 1.0
Al Al8 1 0.94470406 0.65380873 0.90252888 1.0
Al Al9 1 0.59777384 0.75261859 0.15404612 1.0
Al Al10 1 0.09747112 0.05529594 0.34619127 1.0
Al Al11 1 0.50000000 0.50000000 0.50000000 1.0
Al Al12 1 0.65380873 0.90252888 0.94470406 1.0
Pd Pd13 1 0.59683403 0.55464856 0.84330152 1.0
Pd Pd14 1 0.40316597 0.44535144 0.15669848 1.0
Pd Pd15 1 0.65519772 0.09834379 0.25167306 1.0
Pd Pd16 1 0.90165621 0.74832694 0.34480228 1.0
Pd Pd17 1 0.09834379 0.25167306 0.65519772 1.0
Pd Pd18 1 0.34480228 0.90165621 0.74832694 1.0
Pd Pd19 1 0.15669848 0.40316597 0.44535144 1.0
Pd Pd20 1 0.44535144 0.15669848 0.40316597 1.0
Pd Pd21 1 0.25167306 0.65519772 0.09834379 1.0
Pd Pd22 1 0.74832694 0.34480228 0.90165621 1.0
Pd Pd23 1 0.55464856 0.84330152 0.59683403 1.0
Pd Pd24 1 -0.00000000 -0.00000000 -0.00000000 1.0
Pd Pd25 1 0.84330152 0.59683403 0.55464856 1.0
