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CaSiAg2F8

Alexandria ALEX

Alex-ID: agm004909249 · Space group: P2/m (#10)

Basic Information

Formula
CaSiAg2F8
Alex-ID
agm004909249
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
184.45
ų
Cell a
4.8738
Å
Cell b
5.6922
Å
Cell c
6.6546
Å
α angle
89.99
°
β angle
90.00
°
γ angle
92.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSiAg2F8
Ca
1.00 · 8.3%
Si
1.00 · 8.3%
Ag
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0640
eV/atom
Formation energy
-2.8933
eV/atom
Corrected total energy
-59.2111
eV
Raw total energy
-59.2111
eV

Electronic Structure

Indirect band gap
2.0832
eV
Direct band gap
2.1183
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

SiAg2F6 CaF2

Computed at

2023-01-08 19:38:15.650523

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: agm004909249).

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 agm004909249
data_agm004909249
_cell_length_a     4.87382
_cell_length_b     5.69216
_cell_length_c     6.65464
_cell_angle_alpha  89.99351
_cell_angle_beta   90.00141
_cell_angle_gamma  92.41139
_cell_volume       184.45306
_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 0.00000 0.50000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.49998 0.49998 0.77122 1.00000
  Ag2 Ag 0.50002 0.50002 0.22878 1.00000
  F1 F 0.14431 0.83449 0.18793 1.00000
  F2 F 0.71996 0.81221 1.00000 1.00000
  F3 F 0.85565 0.16551 0.18792 1.00000
  F4 F 0.85569 0.16551 0.81207 1.00000
  F5 F 0.28004 0.18779 0.00000 1.00000
  F6 F 0.14435 0.83449 0.81208 1.00000
  F7 F 0.65804 0.73970 0.50002 1.00000
  F8 F 0.34196 0.26030 0.49998 1.00000
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