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CaBiAu

Alexandria ALEX

Alex-ID: agm003053530 · Space group: P6_3mc (#186)

Basic Information

Formula
CaBiAu
Alex-ID
agm003053530
Elements
3
Sites
6
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
161.38
ų
Cell a
7.8880
Å
Cell b
4.8601
Å
Cell c
4.8608
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaBiAu
Ca
2.00 · 33.3%
Au
2.00 · 33.3%
Bi
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0432
eV/atom
Formation energy
-0.6817
eV/atom
Corrected total energy
-22.4108
eV
Raw total energy
-22.4108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
0.3042
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_3_spg194

Decomposition

CaBiAu

Computed at

2015-05-05 13:23:08

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: agm003053530).

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 agm003053530
data_agm003053530
_cell_length_a     7.88799
_cell_length_b     4.86014
_cell_length_c     4.86078
_cell_angle_alpha  120.00259
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00009
_cell_volume       161.37650
_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 0.66988 0.00882 0.87098 1.00000
  Ca2 Ca 0.16988 0.00892 0.87104 1.00000
  Au1 Au 0.84204 0.67547 0.20430 1.00000
  Au2 Au 0.34203 0.34227 0.53771 1.00000
  Bi1 Bi 0.44743 0.67556 0.20437 1.00000
  Bi2 Bi 0.94743 0.34218 0.53767 1.00000
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