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Ca3Si4Au7

Alexandria ALEX

Alex-ID: agm005696428 · Space group: C2/m (#12)

Basic Information

Formula
Ca3Si4Au7
Alex-ID
agm005696428
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.49
ų
Cell a
4.3330
Å
Cell b
8.3559
Å
Cell c
8.5084
Å
α angle
69.14
°
β angle
75.25
°
γ angle
74.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Si4Au7
Ca
3.00 · 21.4%
Si
4.00 · 28.6%
Au
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0255
eV/atom
Formation energy
-0.4954
eV/atom
Corrected total energy
-57.5754
eV
Raw total energy
-57.5754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1471
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

Ca2(SiAu2)3 CaSiAu

Computed at

2023-06-29 17:20:25.084470

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: agm005696428).

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 agm005696428
data_agm005696428
_cell_length_a     4.33300
_cell_length_b     8.35585
_cell_length_c     8.50838
_cell_angle_alpha  69.14051
_cell_angle_beta   75.24828
_cell_angle_gamma  74.97270
_cell_volume       273.48542
_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 0.32378 0.18243 0.17000 1.00000
  Ca2 Ca 0.67622 0.81757 0.83000 1.00000
  Ca3 Ca 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.67620 0.44301 0.20459 1.00000
  Si2 Si 0.32380 0.55699 0.79541 1.00000
  Si3 Si 0.88765 0.89944 0.32526 1.00000
  Si4 Si 0.11235 0.10056 0.67474 1.00000
  Au1 Au 0.30385 0.84232 0.54997 1.00000
  Au2 Au 0.49835 0.24833 0.75497 1.00000
  Au3 Au 0.84876 0.40301 0.89947 1.00000
  Au4 Au 0.69614 0.15768 0.45003 1.00000
  Au5 Au 0.15124 0.59699 0.10053 1.00000
  Au6 Au 0.00000 0.00000 0.00000 1.00000
  Au7 Au 0.50165 0.75167 0.24503 1.00000
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