Navigation

HEAS Data Platform · Materials Science Database

Ce6Ge2SbTe3

Alexandria ALEX

Alex-ID: agm004595321 · Space group: C2/m (#12)

Basic Information

Formula
Ce6Ge2SbTe3
Alex-ID
agm004595321
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
366.71
ų
Cell a
4.3962
Å
Cell b
8.8939
Å
Cell c
9.8836
Å
α angle
102.93
°
β angle
102.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6Ge2SbTe3
Ce
6.00 · 50.0%
Ge
2.00 · 16.7%
Sb
1.00 · 8.3%
Te
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-1.1205
eV/atom
Corrected total energy
-71.8320
eV
Raw total energy
-71.8320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
38.5814
Total magnetisation
1.9259
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ce5Sb4Te Ce3GeTe2 Ce2GeTe

Computed at

2022-06-27 12:25:00.750316

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: agm004595321).

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 agm004595321
data_agm004595321
_cell_length_a     4.39623
_cell_length_b     8.89387
_cell_length_c     9.88363
_cell_angle_alpha  102.93138
_cell_angle_beta   102.85002
_cell_angle_gamma  90.00000
_cell_volume       366.70776
_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 0.33259 0.89884 0.66519 1.00000
  Ce2 Ce 0.67198 0.57041 0.34395 1.00000
  Ce3 Ce 0.66741 0.10116 0.33481 1.00000
  Ce4 Ce 0.00775 0.25182 0.01550 1.00000
  Ce5 Ce 0.99225 0.74818 0.98450 1.00000
  Ce6 Ce 0.32802 0.42959 0.65605 1.00000
  Ge1 Ge 0.83231 0.66600 0.66462 1.00000
  Ge2 Ge 0.16769 0.33400 0.33538 1.00000
  Sb1 Sb 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.83642 0.16728 0.67284 1.00000
  Te3 Te 0.16358 0.83272 0.32716 1.00000
Get direct link