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CsGe5

Alexandria ALEX

Alex-ID: agm001192510 · Space group: Cmmm (#65)

Basic Information

Formula
CsGe5
Alex-ID
agm001192510
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
155.18
ų
Cell a
4.9591
Å
Cell b
5.3615
Å
Cell c
6.4226
Å
α angle
114.67
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsGe5
Cs
1.00 · 16.7%
Ge
5.00 · 83.3%

Energy & Stability

Energy above hull
0.4814
eV/atom
Formation energy
0.3777
eV/atom
Corrected total energy
-21.6773
eV
Raw total energy
-21.6773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4991
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_82_spg65

Decomposition

Cs4Ge23 CsGe

Computed at

2021-05-15 18:29:08

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: agm001192510).

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 agm001192510
data_agm001192510
_cell_length_a     4.95906
_cell_length_b     5.36149
_cell_length_c     6.42264
_cell_angle_alpha  114.66991
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       155.17871
_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 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.50000 0.76852 0.53703 1.00000
  Ge2 Ge 0.00000 0.69408 0.38817 1.00000
  Ge3 Ge 0.50000 0.50000 0.00000 1.00000
  Ge4 Ge 0.00000 0.30592 0.61183 1.00000
  Ge5 Ge 0.50000 0.23148 0.46297 1.00000
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