Basic Information
Formula
Be5Pd
MP-ID
mp-650
Elements
2
Sites
6
Density
4.7149
g/cm³
Volume
53.35
ų
Cell a
4.2256
Å
Cell b
4.2256
Å
Cell c
4.2256
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
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 |
|---|---|---|---|
| 25.82 | 3.4502 | 45.7 | (1,0,0) |
| 25.82 | 3.4502 | 91.3 | (0,0,1) |
| 25.82 | 3.4502 | 45.7 | (0,1,0) |
| 29.90 | 2.9879 | 100.0 | (1,1,0) |
| 42.80 | 2.1128 | 15.4 | (1,0,-1) |
| 42.80 | 2.1128 | 46.3 | (2,1,1) |
| 42.80 | 2.1128 | 30.9 | (0,1,-1) |
| 50.66 | 1.8018 | 29.6 | (2,1,0) |
| 50.66 | 1.8018 | 59.3 | (1,0,2) |
| 50.66 | 1.8018 | 29.6 | (1,2,2) |
| 53.09 | 1.7251 | 6.9 | (2,0,0) |
| 53.09 | 1.7251 | 6.9 | (0,0,2) |
| 53.09 | 1.7251 | 6.9 | (2,2,2) |
| 53.09 | 1.7251 | 6.9 | (0,2,0) |
| 62.13 | 1.4940 | 9.5 | (2,2,0) |
| 68.43 | 1.3710 | 11.4 | (2,0,-1) |
| 68.43 | 1.3710 | 5.7 | (1,1,3) |
| 68.43 | 1.3710 | 8.6 | (1,-2,0) |
| 68.43 | 1.3710 | 8.6 | (0,2,-1) |
| 70.47 | 1.3362 | 5.5 | (2,1,-1) |
| 70.47 | 1.3362 | 13.6 | (3,2,1) |
| 70.47 | 1.3362 | 8.2 | (2,1,3) |
| 70.47 | 1.3362 | 5.5 | (2,3,1) |
| 78.40 | 1.2198 | 2.5 | (3,1,0) |
Energy Properties
Formation Energy/atom
-0.31534
eV/atom
Energy/atom
-4.29483
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-7.7611
eV/atom
Volume/atom
8.89
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
142.084
GPa
GVRH
131.950
GPa
Young's Modulus E
302.277
GPa
Poisson Ratio ν
0.145
Pugh Ratio K/G
1.077
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.014
Lame λ
54.117
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Be · 0.833
Element Family
N/A
Solute Fraction
0.167
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.712
Family
Binary Alloy
Matrix Element
Be · 0.833
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-650
Reference Citation
The crystal structure and related material properties of Be5Pd were obtained from the Materials Project database (MP-ID: mp-650, 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_Be5Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22555263
_cell_length_b 4.22555131
_cell_length_c 4.22555212
_cell_angle_alpha 60.00000145
_cell_angle_beta 60.00001183
_cell_angle_gamma 60.00000659
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be5Pd
_chemical_formula_sum 'Be5 Pd1'
_cell_volume 53.35012297
_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
Be Be0 1 0.25000000 0.25000000 0.25000000 1.0
Be Be1 1 0.62461445 0.62461445 0.62461445 1.0
Be Be2 1 0.62461445 0.62461445 0.12615464 1.0
Be Be3 1 0.12615464 0.62461445 0.62461445 1.0
Be Be4 1 0.62461445 0.12615464 0.62461445 1.0
Pd Pd5 1 -0.00000000 -0.00000000 0.00000000 1.0
