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Cs4GeI7

Alexandria ALEX

Alex-ID: agm003664563 · Space group: C2/m (#12)

Basic Information

Formula
Cs4GeI7
Alex-ID
agm003664563
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
675.12
ų
Cell a
6.3179
Å
Cell b
12.3382
Å
Cell c
9.8504
Å
α angle
70.26
°
β angle
71.30
°
γ angle
75.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4GeI7
Cs
4.00 · 33.3%
Ge
1.00 · 8.3%
I
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1111
eV/atom
Formation energy
-1.0225
eV/atom
Corrected total energy
-31.1642
eV
Raw total energy
-31.1642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2854
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C7_100_spg12

Decomposition

GeI4 CsGeI3 CsI

Computed at

2022-04-20 08:26:38.434778

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: agm003664563).

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 agm003664563
data_agm003664563
_cell_length_a     6.31792
_cell_length_b     12.33824
_cell_length_c     9.85042
_cell_angle_alpha  70.26409
_cell_angle_beta   71.29517
_cell_angle_gamma  75.16538
_cell_volume       675.11668
_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 0.55233 0.26312 0.63222 1.00000
  Cs2 Cs 0.44767 0.73688 0.36778 1.00000
  Cs3 Cs 0.72498 0.69249 0.85754 1.00000
  Cs4 Cs 0.27502 0.30751 0.14246 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  I1 I 0.76305 0.99203 0.48188 1.00000
  I2 I 0.23695 0.00797 0.51812 1.00000
  I3 I 0.07055 0.74972 0.10918 1.00000
  I4 I 0.92945 0.25028 0.89082 1.00000
  I5 I 0.34834 0.54497 0.75836 1.00000
  I6 I 0.50000 0.00000 0.00000 1.00000
  I7 I 0.65166 0.45503 0.24164 1.00000
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