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AcBiAuSe

Alexandria ALEX

Alex-ID: agm005203538 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
AcBiAuSe
Alex-ID
agm005203538
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
255.81
ų
Cell a
4.9431
Å
Cell b
4.9431
Å
Cell c
12.4209
Å
α angle
78.52
°
β angle
78.52
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcBiAuSe
Ac
2.00 · 25.0%
Bi
2.00 · 25.0%
Au
2.00 · 25.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1334
eV/atom
Formation energy
-0.9744
eV/atom
Corrected total energy
-37.3097
eV
Raw total energy
-37.3097
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2017
eV
DOS at Fermi level
2.3415
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1543_spg166

Decomposition

Bi2Au AcBiAu2 Ac2Se3

Computed at

2022-07-10 17:57:45.249135

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: agm005203538).

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 agm005203538
data_agm005203538
_cell_length_a     4.94313
_cell_length_b     4.94313
_cell_length_c     12.42090
_cell_angle_alpha  78.52243
_cell_angle_beta   78.52243
_cell_angle_gamma  60.00000
_cell_volume       255.80555
_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
  Ac1 Ac 0.10827 0.10827 0.67518 1.00000
  Ac2 Ac 0.89173 0.89173 0.32482 1.00000
  Bi1 Bi 0.70450 0.70450 0.88651 1.00000
  Bi2 Bi 0.29550 0.29550 0.11349 1.00000
  Au1 Au 0.61854 0.61854 0.14438 1.00000
  Au2 Au 0.38146 0.38146 0.85562 1.00000
  Se1 Se 0.80298 0.80298 0.59105 1.00000
  Se2 Se 0.19702 0.19702 0.40895 1.00000
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