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Ca3Ga6Au5

Alexandria ALEX

Alex-ID: agm017303498 · Space group: Immm (#71)

Basic Information

Formula
Ca3Ga6Au5
Alex-ID
agm017303498
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
284.78
ų
Cell a
8.4876
Å
Cell b
8.4876
Å
Cell c
8.4876
Å
α angle
149.88
°
β angle
108.98
°
γ angle
79.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Ga6Au5
Ca
3.00 · 21.4%
Ga
6.00 · 42.9%
Au
5.00 · 35.7%

Energy & Stability

Energy above hull
0.0256
eV/atom
Formation energy
-0.5457
eV/atom
Corrected total energy
-48.2093
eV
Raw total energy
-48.2093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7544
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_14_spg71

Decomposition

Ca(GaAu)2 Ca3(GaAu)4 CaGa3Au

Computed at

2025-02-27 02:36:14

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: agm017303498).

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 agm017303498
data_agm017303498
_cell_length_a     8.48756
_cell_length_b     8.48756
_cell_length_c     8.48756
_cell_angle_alpha  149.87635
_cell_angle_beta   108.97841
_cell_angle_gamma  79.03810
_cell_volume       284.77742
_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 0.50000 0.00000 0.50000 1.00000
  Ca2 Ca 0.79207 0.29207 0.50000 1.00000
  Ca3 Ca 0.20793 0.70793 0.50000 1.00000
  Ga1 Ga 0.18461 0.50000 0.68461 1.00000
  Ga2 Ga 0.81539 0.50000 0.31539 1.00000
  Ga3 Ga 0.92974 0.14108 0.78866 1.00000
  Ga4 Ga 0.07026 0.85892 0.21134 1.00000
  Ga5 Ga 0.35241 0.14108 0.21134 1.00000
  Ga6 Ga 0.64759 0.85892 0.78866 1.00000
  Au1 Au 0.20010 0.34342 0.85668 1.00000
  Au2 Au 0.79990 0.65658 0.14332 1.00000
  Au3 Au 0.48674 0.34342 0.14332 1.00000
  Au4 Au 0.51326 0.65658 0.85668 1.00000
  Au5 Au 0.00000 0.00000 0.00000 1.00000
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