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Cs4Ca(GeTe3)3

Alexandria ALEX

Alex-ID: agm020784302 · Space group: R3 (#146)

Basic Information

Formula
Cs4Ca(GeTe3)3
Alex-ID
agm020784302
Elements
4
Sites
17
Space group
R3 (#146)
Crystal system
trigonal
Volume
701.88
ų
Cell a
9.5023
Å
Cell b
9.5023
Å
Cell c
9.5023
Å
α angle
107.63
°
β angle
107.63
°
γ angle
107.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4Ca(GeTe3)3
Cs
4.00 · 23.5%
Ca
1.00 · 5.9%
Ge
3.00 · 17.6%
Te
9.00 · 52.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6935
eV/atom
Corrected total energy
-59.3438
eV
Raw total energy
-59.3438
eV

Electronic Structure

Indirect band gap
1.0754
eV
Direct band gap
1.0879
eV
DOS at Fermi level
-0.0642
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D9_2_spg155

Decomposition

Cs2GeTe4 Cs3GeTe3 CaTe GeTe

Computed at

2024-12-20 22:24:23

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: agm020784302).

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 agm020784302
data_agm020784302
_cell_length_a     9.50230
_cell_length_b     9.50230
_cell_length_c     9.50230
_cell_angle_alpha  107.63135
_cell_angle_beta   107.63135
_cell_angle_gamma  107.63135
_cell_volume       701.87974
_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 0.28047 0.82848 0.39422 1.00000
  Cs2 Cs 0.39422 0.28047 0.82848 1.00000
  Cs3 Cs 0.82848 0.39422 0.28047 1.00000
  Cs4 Cs 0.13391 0.13391 0.13391 1.00000
  Ca1 Ca 0.68750 0.68750 0.68750 1.00000
  Ge1 Ge 0.20745 0.65880 0.79318 1.00000
  Ge2 Ge 0.79318 0.20745 0.65880 1.00000
  Ge3 Ge 0.65880 0.79318 0.20745 1.00000
  Te1 Te 0.45382 0.90408 0.06835 1.00000
  Te2 Te 0.06835 0.45382 0.90408 1.00000
  Te3 Te 0.90408 0.06835 0.45382 1.00000
  Te4 Te 0.29512 0.51925 0.57689 1.00000
  Te5 Te 0.57689 0.29512 0.51925 1.00000
  Te6 Te 0.51925 0.57689 0.29512 1.00000
  Te7 Te 0.04875 0.81622 0.69239 1.00000
  Te8 Te 0.69239 0.04875 0.81622 1.00000
  Te9 Te 0.81622 0.69239 0.04875 1.00000
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