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Cs2Ga4Ge5

Alexandria ALEX

Alex-ID: agm005656645 · Space group: Immm (#71)

Basic Information

Formula
Cs2Ga4Ge5
Alex-ID
agm005656645
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
304.01
ų
Cell a
6.1047
Å
Cell b
8.3132
Å
Cell c
8.3122
Å
α angle
52.15
°
β angle
68.46
°
γ angle
68.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Ga4Ge5
Cs
2.00 · 18.2%
Ga
4.00 · 36.4%
Ge
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2667
eV/atom
Formation energy
0.0947
eV/atom
Corrected total energy
-35.8751
eV
Raw total energy
-35.8751
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
4.7166
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_795_spg71

Decomposition

CsGa7 CsGa3 Cs4Ga4Ge19

Computed at

2023-06-21 14:16:21.793714

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: agm005656645).

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 agm005656645
data_agm005656645
_cell_length_a     6.10468
_cell_length_b     8.31325
_cell_length_c     8.31222
_cell_angle_alpha  52.15402
_cell_angle_beta   68.45623
_cell_angle_gamma  68.45901
_cell_volume       304.00713
_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 0.00005 0.25443 0.74548 1.00000
  Cs2 Cs 0.99995 0.74557 0.25452 1.00000
  Ga1 Ga 0.66130 0.55848 0.11892 1.00000
  Ga2 Ga 0.33870 0.44152 0.88108 1.00000
  Ga3 Ga 0.66130 0.11887 0.55854 1.00000
  Ga4 Ga 0.33870 0.88113 0.44146 1.00000
  Ge1 Ge 0.00664 0.20882 0.20877 1.00000
  Ge2 Ge 0.99336 0.79118 0.79123 1.00000
  Ge3 Ge 0.50000 0.50000 0.50000 1.00000
  Ge4 Ge 0.57577 0.20882 0.20877 1.00000
  Ge5 Ge 0.42423 0.79118 0.79123 1.00000
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