Navigation

HEAS Data Platform · Materials Science Database

Ce6SiTe3Se2

Alexandria ALEX

Alex-ID: agm004598523 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ce6SiTe3Se2
Alex-ID
agm004598523
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
348.78
ų
Cell a
4.3096
Å
Cell b
8.7739
Å
Cell c
9.7754
Å
α angle
104.30
°
β angle
102.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6SiTe3Se2
Ce
6.00 · 50.0%
Si
1.00 · 8.3%
Te
3.00 · 25.0%
Se
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-1.4024
eV/atom
Corrected total energy
-74.2612
eV
Raw total energy
-74.2612
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
39.2688
Total magnetisation
5.7953
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ce6SiTe3Se2

Computed at

2022-06-29 20:01:28.854650

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: agm004598523).

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 agm004598523
data_agm004598523
_cell_length_a     4.30956
_cell_length_b     8.77393
_cell_length_c     9.77542
_cell_angle_alpha  104.30322
_cell_angle_beta   102.73420
_cell_angle_gamma  90.00000
_cell_volume       348.77827
_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 0.34127 0.90655 0.68254 1.00000
  Ce2 Ce 0.67164 0.56969 0.34327 1.00000
  Ce3 Ce 0.65873 0.09345 0.31746 1.00000
  Ce4 Ce 0.00406 0.23163 0.00811 1.00000
  Ce5 Ce 0.99594 0.76837 0.99189 1.00000
  Ce6 Ce 0.32836 0.43031 0.65673 1.00000
  Si1 Si 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.83207 0.16696 0.66414 1.00000
  Te3 Te 0.16793 0.83304 0.33586 1.00000
  Se1 Se 0.83360 0.66736 0.66720 1.00000
  Se2 Se 0.16640 0.33264 0.33280 1.00000
Get direct link