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Ca3Si4Ag7

Alexandria ALEX

Alex-ID: agm005696134 · Space group: C2/m (#12)

Basic Information

Formula
Ca3Si4Ag7
Alex-ID
agm005696134
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
277.85
ų
Cell a
4.3426
Å
Cell b
8.4025
Å
Cell c
8.5696
Å
α angle
69.22
°
β angle
75.32
°
γ angle
75.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Si4Ag7
Ca
3.00 · 21.4%
Si
4.00 · 28.6%
Ag
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0639
eV/atom
Formation energy
-0.2214
eV/atom
Corrected total energy
-50.7568
eV
Raw total energy
-50.7568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4259
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

Ca2Ag7 Ca2Si3Ag Ag

Computed at

2023-06-29 17:19:13.408934

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: agm005696134).

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 agm005696134
data_agm005696134
_cell_length_a     4.34261
_cell_length_b     8.40249
_cell_length_c     8.56961
_cell_angle_alpha  69.21601
_cell_angle_beta   75.32284
_cell_angle_gamma  75.02414
_cell_volume       277.85441
_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 0.31403 0.18582 0.18611 1.00000
  Ca2 Ca 0.68597 0.81418 0.81389 1.00000
  Ca3 Ca 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.66917 0.44474 0.21692 1.00000
  Si2 Si 0.33083 0.55526 0.78308 1.00000
  Si3 Si 0.88726 0.89822 0.32726 1.00000
  Si4 Si 0.11274 0.10178 0.67274 1.00000
  Ag1 Ag 0.31128 0.84684 0.53059 1.00000
  Ag2 Ag 0.49438 0.23633 0.77492 1.00000
  Ag3 Ag 0.84365 0.40046 0.91223 1.00000
  Ag4 Ag 0.68872 0.15316 0.46941 1.00000
  Ag5 Ag 0.15635 0.59954 0.08777 1.00000
  Ag6 Ag 0.00000 0.00000 0.00000 1.00000
  Ag7 Ag 0.50562 0.76367 0.22508 1.00000
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