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Ca2BiAu6

Alexandria ALEX

Alex-ID: agm005668385 · Space group: Imm2 (#44)

Basic Information

Formula
Ca2BiAu6
Alex-ID
agm005668385
Elements
3
Sites
9
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
212.88
ų
Cell a
3.8482
Å
Cell b
8.5341
Å
Cell c
8.5341
Å
α angle
51.67
°
β angle
77.00
°
γ angle
77.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2BiAu6
Ca
2.00 · 22.2%
Bi
1.00 · 11.1%
Au
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1077
eV/atom
Formation energy
-0.4189
eV/atom
Corrected total energy
-31.3193
eV
Raw total energy
-31.3193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0434
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_636_spg71

Decomposition

CaBiAu4 Ca14Au51 CaBiAu

Computed at

2023-07-06 12:51:26.907786

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: agm005668385).

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 agm005668385
data_agm005668385
_cell_length_a     3.84822
_cell_length_b     8.53414
_cell_length_c     8.53414
_cell_angle_alpha  51.66870
_cell_angle_beta   76.99950
_cell_angle_gamma  76.99950
_cell_volume       212.87821
_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 0.13862 0.36210 0.36210 1.00000
  Ca2 Ca 0.87405 0.62513 0.62513 1.00000
  Bi1 Bi 0.95414 0.04448 0.04448 1.00000
  Au1 Au 0.31907 0.98344 0.37725 1.00000
  Au2 Au 0.69024 0.00404 0.61891 1.00000
  Au3 Au 0.69024 0.61891 0.00404 1.00000
  Au4 Au 0.50729 0.29737 0.68727 1.00000
  Au5 Au 0.50729 0.68727 0.29737 1.00000
  Au6 Au 0.31907 0.37725 0.98344 1.00000
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