Navigation

HEAS Data Platform · Materials Science Database

Cs2GeTeRh

Alexandria ALEX

Alex-ID: agm001476996 · Space group: P4/mmm (#123)

Basic Information

Formula
Cs2GeTeRh
Alex-ID
agm001476996
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
188.97
ų
Cell a
6.3029
Å
Cell b
4.7568
Å
Cell c
6.3029
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2GeTeRh
Cs
2.00 · 40.0%
Ge
1.00 · 20.0%
Te
1.00 · 20.0%
Rh
1.00 · 20.0%

Energy & Stability

Energy above hull
0.8146
eV/atom
Formation energy
-0.0116
eV/atom
Corrected total energy
-16.8814
eV
Raw total energy
-16.8814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9032
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

GeRh Cs2Te

Computed at

2016-10-10 09:27:49

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: agm001476996).

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 agm001476996
data_agm001476996
_cell_length_a     6.30293
_cell_length_b     4.75677
_cell_length_c     6.30293
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       188.97148
_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 0.50000 1.00000
  Cs2 Cs 0.50000 0.00000 0.00000 1.00000
  Ge1 Ge 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
Get direct link