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Cs3Rb3Mg4Ge3Te13

Alexandria ALEX

Alex-ID: agm010644302 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Cs3Rb3Mg4Ge3Te13
Alex-ID
agm010644302
Elements
5
Sites
26
Space group
R3m (#160)
Crystal system
trigonal
Volume
1,232.19
ų
Cell a
10.7600
Å
Cell b
10.7600
Å
Cell c
10.7600
Å
α angle
94.75
°
β angle
94.75
°
γ angle
94.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Rb3Mg4Ge3Te13
Cs
3.00 · 11.5%
Rb
3.00 · 11.5%
Mg
4.00 · 15.4%
Ge
3.00 · 11.5%
Te
13.00 · 50.0%

Energy & Stability

Energy above hull
0.0315
eV/atom
Formation energy
-0.7203
eV/atom
Corrected total energy
-85.2708
eV
Raw total energy
-85.2708
eV

Electronic Structure

Indirect band gap
0.9849
eV
Direct band gap
1.0719
eV
DOS at Fermi level
-0.0631
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C3D4E13_0_spg160

Decomposition

Cs2MgGeTe4 Rb2MgGeTe4 MgTe

Computed at

2024-07-21 21:59:09.080962

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: agm010644302).

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 agm010644302
data_agm010644302
_cell_length_a     10.75998
_cell_length_b     10.75998
_cell_length_c     10.75998
_cell_angle_alpha  94.74504
_cell_angle_beta   94.74504
_cell_angle_gamma  94.74504
_cell_volume       1232.19271
_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 0.46383 0.94263 0.46383 1.00000
  Cs2 Cs 0.46383 0.46383 0.94263 1.00000
  Cs3 Cs 0.94263 0.46383 0.46383 1.00000
  Rb1 Rb 0.14384 0.69504 0.14384 1.00000
  Rb2 Rb 0.14384 0.14384 0.69504 1.00000
  Rb3 Rb 0.69504 0.14384 0.14384 1.00000
  Mg1 Mg 0.65639 0.65639 0.65639 1.00000
  Mg2 Mg 0.06370 0.76602 0.76602 1.00000
  Mg3 Mg 0.76602 0.06370 0.76602 1.00000
  Mg4 Mg 0.76602 0.76602 0.06370 1.00000
  Ge1 Ge 0.42079 0.88556 0.88556 1.00000
  Ge2 Ge 0.88556 0.42079 0.88556 1.00000
  Ge3 Ge 0.88556 0.88556 0.42079 1.00000
  Te1 Te 0.40272 0.70199 0.70199 1.00000
  Te2 Te 0.70199 0.40272 0.70199 1.00000
  Te3 Te 0.70199 0.70199 0.40272 1.00000
  Te4 Te 0.81810 0.81810 0.81810 1.00000
  Te5 Te 0.51702 0.81499 0.10053 1.00000
  Te6 Te 0.10053 0.51702 0.81499 1.00000
  Te7 Te 0.81499 0.10053 0.51702 1.00000
  Te8 Te 0.81499 0.51702 0.10053 1.00000
  Te9 Te 0.10053 0.81499 0.51702 1.00000
  Te10 Te 0.51702 0.10053 0.81499 1.00000
  Te11 Te 0.19997 0.94159 0.94159 1.00000
  Te12 Te 0.94159 0.19997 0.94159 1.00000
  Te13 Te 0.94159 0.94159 0.19997 1.00000
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