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Ce4SbTe2As

Alexandria ALEX

Alex-ID: agm049965952 · Space group: Imma (#74)

Basic Information

Formula
Ce4SbTe2As
Alex-ID
agm049965952
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
493.93
ų
Cell a
8.8736
Å
Cell b
8.8736
Å
Cell c
8.8736
Å
α angle
120.51
°
β angle
119.52
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4SbTe2As
Ce
8.00 · 50.0%
Sb
2.00 · 12.5%
Te
4.00 · 25.0%
As
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0127
eV/atom
Formation energy
-1.3104
eV/atom
Corrected total energy
-98.5482
eV
Raw total energy
-98.5482
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
55.0438
Total magnetisation
8.4933
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Ce2SbTe Ce2TeAs

Computed at

2025-02-26 17:39:28

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: agm049965952).

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 agm049965952
data_agm049965952
_cell_length_a     8.87357
_cell_length_b     8.87357
_cell_length_c     8.87357
_cell_angle_alpha  120.50524
_cell_angle_beta   119.51779
_cell_angle_gamma  89.98219
_cell_volume       493.92807
_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 0.75940 0.76174 0.50235 1.00000
  Ce2 Ce 0.75940 0.25705 0.99765 1.00000
  Ce3 Ce 0.24060 0.74295 0.00235 1.00000
  Ce4 Ce 0.24060 0.23826 0.49765 1.00000
  Ce5 Ce 0.23060 0.24873 0.98187 1.00000
  Ce6 Ce 0.76686 0.24873 0.51813 1.00000
  Ce7 Ce 0.23314 0.75127 0.48187 1.00000
  Ce8 Ce 0.76940 0.75127 0.01813 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.00000 0.50000 0.50000 1.00000
  Te3 Te 0.50000 0.00000 0.00000 1.00000
  Te4 Te 0.50000 0.50000 0.50000 1.00000
  As1 As 0.00000 0.50000 0.00000 1.00000
  As2 As 0.00000 0.00000 0.50000 1.00000
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