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CaGe2F6

Alexandria ALEX

Alex-ID: agm005685972 · Space group: C2/c (#15)

Basic Information

Formula
CaGe2F6
Alex-ID
agm005685972
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
339.16
ų
Cell a
5.7367
Å
Cell b
8.1267
Å
Cell c
8.1267
Å
α angle
66.27
°
β angle
79.92
°
γ angle
79.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaGe2F6
Ca
2.00 · 11.1%
Ge
4.00 · 22.2%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0813
eV/atom
Formation energy
-2.9400
eV/atom
Corrected total energy
-92.4399
eV
Raw total energy
-92.4399
eV

Electronic Structure

Indirect band gap
2.9561
eV
Direct band gap
2.9603
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_857_spg15

Decomposition

GeF2 CaF2

Computed at

2023-07-07 03:01:20.519912

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: agm005685972).

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 agm005685972
data_agm005685972
_cell_length_a     5.73672
_cell_length_b     8.12668
_cell_length_c     8.12668
_cell_angle_alpha  66.26758
_cell_angle_beta   79.91581
_cell_angle_gamma  79.91581
_cell_volume       339.16443
_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 0.25000 0.12481 0.87519 1.00000
  Ca2 Ca 0.75000 0.87519 0.12481 1.00000
  Ge1 Ge 0.27620 0.60349 0.89325 1.00000
  Ge2 Ge 0.22380 0.10675 0.39651 1.00000
  Ge3 Ge 0.72380 0.39651 0.10675 1.00000
  Ge4 Ge 0.77620 0.89324 0.60349 1.00000
  F1 F 0.46901 0.76290 0.68068 1.00000
  F2 F 0.03099 0.31932 0.23710 1.00000
  F3 F 0.53099 0.23710 0.31932 1.00000
  F4 F 0.96901 0.68068 0.76290 1.00000
  F5 F 0.82854 0.79906 0.41481 1.00000
  F6 F 0.67146 0.58519 0.20094 1.00000
  F7 F 0.17146 0.20094 0.58519 1.00000
  F8 F 0.32854 0.41481 0.79906 1.00000
  F9 F 0.10908 0.85136 0.95825 1.00000
  F10 F 0.39092 0.04175 0.14864 1.00000
  F11 F 0.89092 0.14864 0.04175 1.00000
  F12 F 0.60908 0.95825 0.85136 1.00000
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