Navigation

HEAS Data Platform · Materials Science Database

CsGeF3

Alexandria ALEX

Alex-ID: agm002147635 · Space group: P2_1/m (#11)

Basic Information

Formula
CsGeF3
Alex-ID
agm002147635
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
241.13
ų
Cell a
5.1800
Å
Cell b
6.2346
Å
Cell c
7.8214
Å
α angle
90.00
°
β angle
107.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsGeF3
Cs
2.00 · 20.0%
Ge
2.00 · 20.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.7761
eV/atom
Corrected total energy
-47.2315
eV
Raw total energy
-47.2315
eV

Electronic Structure

Indirect band gap
3.9334
eV
Direct band gap
3.9334
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_15_spg11

Decomposition

CsGeF3

Computed at

2018-07-10 01:02:57

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: agm002147635).

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 agm002147635
data_agm002147635
_cell_length_a     5.18004
_cell_length_b     6.23461
_cell_length_c     7.82136
_cell_angle_alpha  90.00010
_cell_angle_beta   107.32926
_cell_angle_gamma  89.99997
_cell_volume       241.12959
_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 0.84484 0.25000 0.19618 1.00000
  Cs2 Cs 0.15516 0.75000 0.80382 1.00000
  Ge1 Ge 0.55815 0.25000 0.63906 1.00000
  Ge2 Ge 0.44185 0.75000 0.36094 1.00000
  F1 F 0.66004 0.03420 0.81379 1.00000
  F2 F 0.33996 0.53420 0.18622 1.00000
  F3 F 0.80190 0.75000 0.35762 1.00000
  F4 F 0.19810 0.25000 0.64238 1.00000
  F5 F 0.33996 0.96580 0.18621 1.00000
  F6 F 0.66004 0.46580 0.81378 1.00000
Get direct link