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BeGe(PbAu3)2

Alexandria ALEX

Alex-ID: agm004921972 · Space group: R-3 (#148)

Basic Information

Formula
BeGe(PbAu3)2
Alex-ID
agm004921972
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
210.55
ų
Cell a
6.6317
Å
Cell b
6.7174
Å
Cell c
6.6258
Å
α angle
61.15
°
β angle
59.41
°
γ angle
89.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeGe(PbAu3)2
Be
1.00 · 10.0%
Ge
1.00 · 10.0%
Pb
2.00 · 20.0%
Au
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0430
eV/atom
Formation energy
-0.0445
eV/atom
Corrected total energy
-35.8693
eV
Raw total energy
-35.8693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0244
eV
DOS at Fermi level
3.2083
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_413_spg2

Decomposition

PbAu2 BeAu3 Ge PbAu

Computed at

2022-07-21 13:12:37.760390

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: agm004921972).

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 agm004921972
data_agm004921972
_cell_length_a     6.63168
_cell_length_b     6.71737
_cell_length_c     6.62581
_cell_angle_alpha  61.14661
_cell_angle_beta   59.41165
_cell_angle_gamma  89.91982
_cell_volume       210.55404
_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 1.00000 1.00000 0.00000 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Pb1 Pb 0.80828 0.43161 0.38161 1.00000
  Pb2 Pb 0.19172 0.56839 0.61838 1.00000
  Au1 Au 0.34215 0.16117 0.52049 1.00000
  Au2 Au 0.86443 0.84003 0.81678 1.00000
  Au3 Au 0.31944 0.84225 0.02015 1.00000
  Au4 Au 0.68056 0.15775 0.97986 1.00000
  Au5 Au 0.13556 0.15997 0.18323 1.00000
  Au6 Au 0.65785 0.83883 0.47952 1.00000
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