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Ce4SbTe2Se

Alexandria ALEX

Alex-ID: agm004821189 · Space group: P2/m (#10)

Basic Information

Formula
Ce4SbTe2Se
Alex-ID
agm004821189
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
245.75
ų
Cell a
4.4222
Å
Cell b
7.7330
Å
Cell c
7.6187
Å
α angle
70.60
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4SbTe2Se
Ce
4.00 · 50.0%
Sb
1.00 · 12.5%
Te
2.00 · 25.0%
Se
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0176
eV/atom
Formation energy
-1.3922
eV/atom
Corrected total energy
-48.7691
eV
Raw total energy
-48.7691
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
28.0859
Total magnetisation
4.2988
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Ce3SbTe2 CeSe

Computed at

2022-07-20 20:29:30.022650

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: agm004821189).

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 agm004821189
data_agm004821189
_cell_length_a     4.42221
_cell_length_b     7.73296
_cell_length_c     7.61868
_cell_angle_alpha  70.60289
_cell_angle_beta   89.99974
_cell_angle_gamma  89.99971
_cell_volume       245.74582
_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 0.00000 0.73287 0.76516 1.00000
  Ce2 Ce 1.00000 0.26713 0.23484 1.00000
  Ce3 Ce 0.50000 0.73987 0.24386 1.00000
  Ce4 Ce 0.50000 0.26013 0.75614 1.00000
  Sb1 Sb 0.00000 0.49999 0.50000 1.00000
  Te1 Te 0.00000 0.00000 1.00000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.50000 0.50000 1.00000 1.00000
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