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Ca2GaAu6

Alexandria ALEX

Alex-ID: agm005665834 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Ca2GaAu6
Alex-ID
agm005665834
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
188.85
ų
Cell a
5.7888
Å
Cell b
6.1346
Å
Cell c
6.1346
Å
α angle
60.09
°
β angle
89.92
°
γ angle
89.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2GaAu6
Ca
2.00 · 22.2%
Ga
1.00 · 11.1%
Au
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0143
eV/atom
Formation energy
-0.5630
eV/atom
Corrected total energy
-31.7649
eV
Raw total energy
-31.7649
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5182
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_687_spg164

Decomposition

CaAu2 Ca2Au7 CaGaAu3

Computed at

2023-07-06 12:54:41.375313

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: agm005665834).

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 agm005665834
data_agm005665834
_cell_length_a     5.78885
_cell_length_b     6.13463
_cell_length_c     6.13463
_cell_angle_alpha  60.09474
_cell_angle_beta   89.92314
_cell_angle_gamma  89.92313
_cell_volume       188.84796
_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 0.83275 0.33315 0.33315 1.00000
  Ca2 Ca 0.16725 0.66685 0.66685 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.30984 0.64298 0.17864 1.00000
  Au2 Au 0.30996 0.17823 0.17823 1.00000
  Au3 Au 0.30984 0.17864 0.64298 1.00000
  Au4 Au 0.69016 0.35702 0.82136 1.00000
  Au5 Au 0.69004 0.82177 0.82177 1.00000
  Au6 Au 0.69016 0.82136 0.35702 1.00000
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