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CsGe2(H3N)2

Alexandria ALEX

Alex-ID: agm004574643 · Space group: C2/m (#12)

Basic Information

Formula
CsGe2(H3N)2
Alex-ID
agm004574643
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
193.15
ų
Cell a
4.0884
Å
Cell b
6.8764
Å
Cell c
8.4438
Å
α angle
119.96
°
β angle
90.01
°
γ angle
72.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsGe2(H3N)2
Cs
1.00 · 9.1%
Ge
2.00 · 18.2%
H
6.00 · 54.5%
N
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0909
eV/atom
Formation energy
-0.3490
eV/atom
Corrected total energy
-49.2730
eV
Raw total energy
-49.2730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8943
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_565_spg12

Decomposition

Cs4Ge23 CsGe H3N

Computed at

2022-06-23 18:42:33.397821

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: agm004574643).

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 agm004574643
data_agm004574643
_cell_length_a     4.08837
_cell_length_b     6.87638
_cell_length_c     8.44383
_cell_angle_alpha  119.95792
_cell_angle_beta   90.01449
_cell_angle_gamma  72.67777
_cell_volume       193.15115
_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 0.00000 0.50000 1.00000
  Ge1 Ge 0.73851 0.52273 0.93399 1.00000
  Ge2 Ge 0.26149 0.47727 0.06601 1.00000
  H1 H 0.32767 0.73831 0.74204 1.00000
  H2 H 0.06624 0.26072 0.25701 1.00000
  H3 H 0.00508 0.99181 0.83160 1.00000
  H4 H 0.93376 0.73928 0.74299 1.00000
  H5 H 0.99492 0.00819 0.16840 1.00000
  H6 H 0.67233 0.26169 0.25796 1.00000
  N1 N 0.09085 0.81844 0.72021 1.00000
  N2 N 0.90915 0.18156 0.27979 1.00000
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