Navigation

HEAS Data Platform · Materials Science Database

Ca8Si4Au

Alexandria ALEX

Alex-ID: agm097326596 · Space group: Pm (#6)

Basic Information

Formula
Ca8Si4Au
Alex-ID
agm097326596
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
359.59
ų
Cell a
4.6378
Å
Cell b
9.2404
Å
Cell c
8.9476
Å
α angle
110.32
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8Si4Au
Ca
8.00 · 61.5%
Si
4.00 · 30.8%
Au
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1478
eV/atom
Formation energy
-0.3863
eV/atom
Corrected total energy
-46.0074
eV
Raw total energy
-46.0074
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4147
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_879_spg6

Decomposition

Ca3Au2 Ca5Si3 CaSi

Computed at

2025-06-18 20:06:52

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: agm097326596).

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 agm097326596
data_agm097326596
_cell_length_a     4.63781
_cell_length_b     9.24037
_cell_length_c     8.94756
_cell_angle_alpha  110.31643
_cell_angle_beta   89.99720
_cell_angle_gamma  89.99715
_cell_volume       359.59390
_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 0.65370 0.16062 0.38013 1.00000
  Ca2 Ca 0.15388 0.13364 0.84230 1.00000
  Ca3 Ca 0.15384 0.59644 0.35849 1.00000
  Ca4 Ca 0.15388 0.71326 0.79814 1.00000
  Ca5 Ca 0.65391 0.34484 0.12739 1.00000
  Ca6 Ca 0.65393 0.41293 0.77359 1.00000
  Ca7 Ca 0.65384 0.76337 0.14403 1.00000
  Ca8 Ca 0.65384 0.88077 0.57886 1.00000
  Si1 Si 0.15380 0.02501 0.13433 1.00000
  Si2 Si 0.15377 0.94866 0.38365 1.00000
  Si3 Si 0.15389 0.49420 0.99813 1.00000
  Si4 Si 0.65385 0.53919 0.51900 1.00000
  Au1 Au 0.65387 0.98707 0.96197 1.00000
Get direct link