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Ce6Ge3Te2Se

Alexandria ALEX

Alex-ID: agm034192895 · Space group: C2/m (#12)

Basic Information

Formula
Ce6Ge3Te2Se
Alex-ID
agm034192895
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
344.20
ų
Cell a
9.6833
Å
Cell b
9.6833
Å
Cell c
8.6775
Å
α angle
76.90
°
β angle
103.10
°
γ angle
154.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6Ge3Te2Se
Ce
6.00 · 50.0%
Ge
3.00 · 25.0%
Te
2.00 · 16.7%
Se
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0175
eV/atom
Formation energy
-1.1388
eV/atom
Corrected total energy
-72.8951
eV
Raw total energy
-72.8951
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
33.6592
Total magnetisation
4.5292
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ce2GeSe Ce2GeTe

Computed at

2025-03-25 07:15:15

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: agm034192895).

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 agm034192895
data_agm034192895
_cell_length_a     9.68325
_cell_length_b     9.68325
_cell_length_c     8.67753
_cell_angle_alpha  76.89534
_cell_angle_beta   103.10466
_cell_angle_gamma  154.21757
_cell_volume       344.19594
_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
  Ce1 Ce 0.33312 0.66688 0.93106 1.00000
  Ce2 Ce 0.66143 0.33857 0.59713 1.00000
  Ce3 Ce 0.66688 0.33312 0.06894 1.00000
  Ce4 Ce 0.99411 0.00589 0.25060 1.00000
  Ce5 Ce 0.00589 0.99411 0.74940 1.00000
  Ce6 Ce 0.33857 0.66143 0.40287 1.00000
  Ge1 Ge 0.50000 0.50000 0.50000 1.00000
  Ge2 Ge 0.83146 0.16854 0.16463 1.00000
  Ge3 Ge 0.16854 0.83146 0.83537 1.00000
  Te1 Te 0.83383 0.16617 0.66608 1.00000
  Te2 Te 0.16617 0.83383 0.33392 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
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