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CsGaAg2F6

Alexandria ALEX

Alex-ID: agm065458922 · Space group: Pnnm (#58)

Alexandria Database API

Basic Information

Formula
CsGaAg2F6
Alex-ID
agm065458922
Elements
4
Sites
20
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
344.29
ų
Cell a
6.1191
Å
Cell b
6.6049
Å
Cell c
8.5189
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsGaAg2F6
Cs
2.00 · 10.0%
Ga
2.00 · 10.0%
Ag
4.00 · 20.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0165
eV/atom
Formation energy
-2.3108
eV/atom
Corrected total energy
-82.4387
eV
Raw total energy
-82.4387
eV

Electronic Structure

Indirect band gap
2.1135
eV
Direct band gap
2.1258
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D6_6_spg14

Decomposition

GaAg3F6 Cs2GaAgF6

Computed at

2025-01-02 09:25:24

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: agm065458922).

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 agm065458922
data_agm065458922
_cell_length_a     6.11905
_cell_length_b     6.60486
_cell_length_c     8.51885
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       344.29358
_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
  Cs1 Cs 0.50000 0.50000 0.50000 1.00000
  Cs2 Cs 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.50000 0.77042 1.00000
  Ag2 Ag 0.50000 0.00000 0.27042 1.00000
  Ag3 Ag 0.00000 0.50000 0.22958 1.00000
  Ag4 Ag 0.50000 0.00000 0.72958 1.00000
  F1 F 0.28227 0.12281 0.50000 1.00000
  F2 F 0.78227 0.37719 0.00000 1.00000
  F3 F 0.71773 0.87719 0.50000 1.00000
  F4 F 0.21773 0.62281 0.00000 1.00000
  F5 F 0.39364 0.31479 0.83901 1.00000
  F6 F 0.89364 0.18521 0.33901 1.00000
  F7 F 0.60636 0.68521 0.16099 1.00000
  F8 F 0.10636 0.81479 0.66099 1.00000
  F9 F 0.89364 0.18521 0.66099 1.00000
  F10 F 0.39364 0.31479 0.16099 1.00000
  F11 F 0.10636 0.81479 0.33901 1.00000
  F12 F 0.60636 0.68521 0.83901 1.00000
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