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CaGa2SiAu5

Alexandria ALEX

Alex-ID: agm005178096 · Space group: Immm (#71)

Basic Information

Formula
CaGa2SiAu5
Alex-ID
agm005178096
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
194.43
ų
Cell a
4.8204
Å
Cell b
6.0013
Å
Cell c
7.7451
Å
α angle
112.79
°
β angle
108.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaGa2SiAu5
Ca
1.00 · 11.1%
Ga
2.00 · 22.2%
Si
1.00 · 11.1%
Au
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1512
eV/atom
Formation energy
-0.2371
eV/atom
Corrected total energy
-32.0042
eV
Raw total energy
-32.0042
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3160
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_208_spg71

Decomposition

GaAu Ca2(SiAu2)3 Ca2(GaAu3)3

Computed at

2023-01-19 13:52:39.091751

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: agm005178096).

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 agm005178096
data_agm005178096
_cell_length_a     4.82037
_cell_length_b     6.00132
_cell_length_c     7.74508
_cell_angle_alpha  112.79454
_cell_angle_beta   108.13091
_cell_angle_gamma  90.00000
_cell_volume       194.43243
_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 0.50000 0.00000 1.00000
  Ga1 Ga 0.19367 0.19367 0.38734 1.00000
  Ga2 Ga 0.80633 0.80633 0.61266 1.00000
  Si1 Si 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.64708 0.88693 0.29417 1.00000
  Au2 Au 0.35292 0.11307 0.70583 1.00000
  Au3 Au 0.35292 0.59277 0.70583 1.00000
  Au4 Au 0.64708 0.40723 0.29417 1.00000
  Au5 Au 0.00000 0.00000 0.00000 1.00000
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