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Be7PdAu12

Alexandria ALEX

Alex-ID: agm005777965 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Be7PdAu12
Alex-ID
agm005777965
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
308.45
ų
Cell a
5.1327
Å
Cell b
8.5040
Å
Cell c
8.5040
Å
α angle
116.06
°
β angle
101.61
°
γ angle
101.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be7PdAu12
Be
7.00 · 35.0%
Pd
1.00 · 5.0%
Au
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0472
eV/atom
Formation energy
-0.1284
eV/atom
Corrected total energy
-73.1724
eV
Raw total energy
-73.1724
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0813
eV
DOS at Fermi level
4.7057
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_28_spg148

Decomposition

Be3Au5 BeAu3 BePd

Computed at

2023-07-15 11:01:18.944412

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: agm005777965).

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 agm005777965
data_agm005777965
_cell_length_a     5.13266
_cell_length_b     8.50404
_cell_length_c     8.50404
_cell_angle_alpha  116.05839
_cell_angle_beta   101.60628
_cell_angle_gamma  101.60628
_cell_volume       308.44689
_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 0.10826 0.76541 0.06578 1.00000
  Be2 Be 0.95752 0.06578 0.30037 1.00000
  Be3 Be 0.65716 0.69963 0.76541 1.00000
  Be4 Be 0.50000 0.00000 0.00000 1.00000
  Be5 Be 0.34284 0.30037 0.23459 1.00000
  Be6 Be 0.04248 0.93422 0.69963 1.00000
  Be7 Be 0.89174 0.23459 0.93422 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.22526 0.54556 0.15910 1.00000
  Au2 Au 0.93383 0.15910 0.61354 1.00000
  Au3 Au 0.60796 0.75580 0.06551 1.00000
  Au4 Au 0.45755 0.06551 0.30971 1.00000
  Au5 Au 0.32029 0.38646 0.54556 1.00000
  Au6 Au 0.14785 0.69029 0.75580 1.00000
  Au7 Au 0.85215 0.30971 0.24420 1.00000
  Au8 Au 0.67971 0.61354 0.45444 1.00000
  Au9 Au 0.54245 0.93449 0.69029 1.00000
  Au10 Au 0.39204 0.24420 0.93449 1.00000
  Au11 Au 0.06617 0.84090 0.38646 1.00000
  Au12 Au 0.77474 0.45444 0.84090 1.00000
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