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Ca(GaAu3)2

Alexandria ALEX

Alex-ID: agm005657604 · Space group: C2/m (#12)

Basic Information

Formula
Ca(GaAu3)2
Alex-ID
agm005657604
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
182.43
ų
Cell a
5.4845
Å
Cell b
6.0102
Å
Cell c
6.0102
Å
α angle
67.99
°
β angle
84.48
°
γ angle
84.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(GaAu3)2
Ca
1.00 · 11.1%
Ga
2.00 · 22.2%
Au
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0746
eV/atom
Formation energy
-0.3141
eV/atom
Corrected total energy
-30.5518
eV
Raw total energy
-30.5518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
3.0895
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_652_spg12

Decomposition

Ca2(GaAu3)3 GaAu2 CaAu6

Computed at

2023-07-06 13:54:38.062787

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: agm005657604).

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 agm005657604
data_agm005657604
_cell_length_a     5.48450
_cell_length_b     6.01021
_cell_length_c     6.01021
_cell_angle_alpha  67.98928
_cell_angle_beta   84.48063
_cell_angle_gamma  84.48062
_cell_volume       182.43477
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.14600 0.59886 0.59886 1.00000
  Ga2 Ga 0.85400 0.40114 0.40114 1.00000
  Au1 Au 0.24683 0.05287 0.48688 1.00000
  Au2 Au 0.75317 0.94713 0.51312 1.00000
  Au3 Au 0.75317 0.51312 0.94713 1.00000
  Au4 Au 0.50000 0.76694 0.23306 1.00000
  Au5 Au 0.50000 0.23306 0.76694 1.00000
  Au6 Au 0.24683 0.48688 0.05287 1.00000
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