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Ca4BiAu

Alexandria ALEX

Alex-ID: agm003755300 · Space group: C2/c (#15)

Basic Information

Formula
Ca4BiAu
Alex-ID
agm003755300
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
401.08
ų
Cell a
6.7735
Å
Cell b
8.6173
Å
Cell c
8.5659
Å
α angle
115.06
°
β angle
107.12
°
γ angle
101.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4BiAu
Ca
8.00 · 66.7%
Bi
2.00 · 16.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0863
eV/atom
Formation energy
-0.6105
eV/atom
Corrected total energy
-37.6591
eV
Raw total energy
-37.6591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0220
eV
DOS at Fermi level
8.8050
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

Ca5Bi3 Ca7Au3

Computed at

2022-04-18 07:19:35.052612

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: agm003755300).

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 agm003755300
data_agm003755300
_cell_length_a     6.77353
_cell_length_b     8.61732
_cell_length_c     8.56590
_cell_angle_alpha  115.06379
_cell_angle_beta   107.12136
_cell_angle_gamma  101.58121
_cell_volume       401.08127
_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
  Ca1 Ca 0.01895 0.22595 0.87237 1.00000
  Ca2 Ca 0.79810 0.70961 0.65436 1.00000
  Ca3 Ca 0.35341 0.64642 0.87237 1.00000
  Ca4 Ca 0.35626 0.94475 0.65436 1.00000
  Ca5 Ca 0.64374 0.05525 0.34564 1.00000
  Ca6 Ca 0.64659 0.35358 0.12763 1.00000
  Ca7 Ca 0.20190 0.29039 0.34564 1.00000
  Ca8 Ca 0.98105 0.77405 0.12763 1.00000
  Bi1 Bi 0.38587 0.63587 0.27174 1.00000
  Bi2 Bi 0.61413 0.36413 0.72826 1.00000
  Au1 Au 0.24746 0.99746 0.99492 1.00000
  Au2 Au 0.75254 0.00254 0.00508 1.00000
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