Navigation

HEAS Data Platform · Materials Science Database

Be8Cu3Pd

Alexandria ALEX

Alex-ID: agm006017673 · Space group: P3m1 (#156)

Basic Information

Formula
Be8Cu3Pd
Alex-ID
agm006017673
Elements
3
Sites
12
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
111.39
ų
Cell a
4.3059
Å
Cell b
4.3059
Å
Cell c
6.9368
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be8Cu3Pd
Be
8.00 · 66.7%
Cu
3.00 · 25.0%
Pd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0146
eV/atom
Formation energy
-0.1974
eV/atom
Corrected total energy
-49.8511
eV
Raw total energy
-49.8511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9246
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_203_spg156

Decomposition

Be2Cu Be4CuPd

Computed at

2023-09-07 17:46:17.923322

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006017673).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006017673
data_agm006017673
_cell_length_a     4.30593
_cell_length_b     4.30593
_cell_length_c     6.93684
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       111.38506
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Be1 Be 0.33333 0.66667 0.50089 1.00000
  Be2 Be 0.33333 0.66667 0.00166 1.00000
  Be3 Be 0.50115 0.00230 0.75120 1.00000
  Be4 Be 0.50115 0.49885 0.75120 1.00000
  Be5 Be 0.99770 0.49885 0.75120 1.00000
  Be6 Be 0.16517 0.33035 0.24949 1.00000
  Be7 Be 0.16517 0.83483 0.24949 1.00000
  Be8 Be 0.66965 0.83483 0.24949 1.00000
  Cu1 Cu 0.66667 0.33333 0.43094 1.00000
  Cu2 Cu 0.66667 0.33333 0.05513 1.00000
  Cu3 Cu 0.00000 0.00000 0.94959 1.00000
  Pd1 Pd 0.00000 0.00000 0.55978 1.00000
Get direct link