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Ca2GaAgF8

Alexandria ALEX

Alex-ID: agm004910232 · Space group: Cmmm (#65)

Basic Information

Formula
Ca2GaAgF8
Alex-ID
agm004910232
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
183.53
ų
Cell a
5.0322
Å
Cell b
5.0230
Å
Cell c
7.2611
Å
α angle
89.99
°
β angle
89.99
°
γ angle
90.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2GaAgF8
Ca
2.00 · 16.7%
Ga
1.00 · 8.3%
Ag
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0281
eV/atom
Formation energy
-3.3013
eV/atom
Corrected total energy
-60.8647
eV
Raw total energy
-60.8647
eV

Electronic Structure

Indirect band gap
2.5482
eV
Direct band gap
2.7785
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

CaGaF5 GaAg2F5 CaF2

Computed at

2022-12-20 00:13:40.908083

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: agm004910232).

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 agm004910232
data_agm004910232
_cell_length_a     5.03225
_cell_length_b     5.02298
_cell_length_c     7.26112
_cell_angle_alpha  89.98933
_cell_angle_beta   89.99032
_cell_angle_gamma  90.67550
_cell_volume       183.52555
_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 0.50000 0.50000 0.75423 1.00000
  Ca2 Ca 0.50000 0.50000 0.24577 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  F1 F 0.18318 0.80852 0.18856 1.00000
  F2 F 0.71625 0.72491 0.99995 1.00000
  F3 F 0.81662 0.19129 0.18856 1.00000
  F4 F 0.81682 0.19148 0.81144 1.00000
  F5 F 0.28375 0.27509 0.00005 1.00000
  F6 F 0.18338 0.80871 0.81144 1.00000
  F7 F 0.67872 0.68783 0.49995 1.00000
  F8 F 0.32128 0.31217 0.50005 1.00000
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