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CaSi2(AgO)8

Alexandria ALEX

Alex-ID: agm005228974 · Space group: P2 (#3)

Basic Information

Formula
CaSi2(AgO)8
Alex-ID
agm005228974
Elements
4
Sites
19
Space group
P2 (#3)
Crystal system
monoclinic
Volume
313.69
ų
Cell a
5.9925
Å
Cell b
7.4257
Å
Cell c
7.1345
Å
α angle
81.15
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSi2(AgO)8
Ca
1.00 · 5.3%
Si
2.00 · 10.5%
Ag
8.00 · 42.1%
O
8.00 · 42.1%

Energy & Stability

Energy above hull
0.1820
eV/atom
Formation energy
-1.3887
eV/atom
Corrected total energy
-101.7100
eV
Raw total energy
-96.0916
eV

Electronic Structure

Indirect band gap
0.3215
eV
Direct band gap
0.3852
eV
DOS at Fermi level
0.3225
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8D8_14_spg3

Decomposition

Ag2O SiO2 CaSiO3 Ag

Computed at

2023-05-08 01:14:40.121513

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: agm005228974).

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 agm005228974
data_agm005228974
_cell_length_a     5.99253
_cell_length_b     7.42569
_cell_length_c     7.13445
_cell_angle_alpha  81.15044
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       313.69436
_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 0.61312 0.50000 0.50000 1.00000
  Si1 Si 0.61799 0.00000 0.50000 1.00000
  Si2 Si 0.32184 0.50000 0.00000 1.00000
  Ag1 Ag 0.11135 0.83057 0.64946 1.00000
  Ag2 Ag 0.73588 0.28391 0.10435 1.00000
  Ag3 Ag 0.73588 0.71609 0.89565 1.00000
  Ag4 Ag 0.87918 0.90402 0.17454 1.00000
  Ag5 Ag 0.87918 0.09598 0.82546 1.00000
  Ag6 Ag 0.35017 0.85082 0.15006 1.00000
  Ag7 Ag 0.11135 0.16943 0.35054 1.00000
  Ag8 Ag 0.35017 0.14918 0.84994 1.00000
  O1 O 0.48319 0.50141 0.19378 1.00000
  O2 O 0.76733 0.80947 0.48434 1.00000
  O3 O 0.16144 0.31665 0.02222 1.00000
  O4 O 0.45998 0.05667 0.31085 1.00000
  O5 O 0.76733 0.19053 0.51566 1.00000
  O6 O 0.48319 0.49859 0.80622 1.00000
  O7 O 0.16144 0.68335 0.97778 1.00000
  O8 O 0.45998 0.94333 0.68915 1.00000
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