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Ce4Te2AsSe

Alexandria ALEX

Alex-ID: agm014633708 · Space group: Imma (#74)

Basic Information

Formula
Ce4Te2AsSe
Alex-ID
agm014633708
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
466.60
ų
Cell a
8.7062
Å
Cell b
8.7062
Å
Cell c
8.7062
Å
α angle
120.22
°
β angle
119.79
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Te2AsSe
Ce
8.00 · 50.0%
Te
4.00 · 25.0%
As
2.00 · 12.5%
Se
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-1.5056
eV/atom
Corrected total energy
-100.4073
eV
Raw total energy
-100.4073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
54.9824
Total magnetisation
8.0219
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

Ce6Te3As2Se Ce4AsSe3 CeTe

Computed at

2024-12-08 03:34:18

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: agm014633708).

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 agm014633708
data_agm014633708
_cell_length_a     8.70624
_cell_length_b     8.70624
_cell_length_c     8.70624
_cell_angle_alpha  120.21960
_cell_angle_beta   119.78890
_cell_angle_gamma  89.99305
_cell_volume       466.59587
_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 0.73926 0.75732 0.98194 1.00000
  Ce2 Ce 0.27539 0.75732 0.51806 1.00000
  Ce3 Ce 0.72461 0.24268 0.48194 1.00000
  Ce4 Ce 0.26074 0.24268 0.01806 1.00000
  Ce5 Ce 0.74065 0.22532 0.98467 1.00000
  Ce6 Ce 0.74065 0.75597 0.51533 1.00000
  Ce7 Ce 0.25935 0.24403 0.48467 1.00000
  Ce8 Ce 0.25935 0.77468 0.01533 1.00000
  Te1 Te 0.00000 0.50000 0.00000 1.00000
  Te2 Te 0.00000 0.00000 0.50000 1.00000
  Te3 Te 0.00000 0.50000 0.50000 1.00000
  Te4 Te 0.50000 0.50000 0.00000 1.00000
  As1 As 0.50000 0.00000 0.00000 1.00000
  As2 As 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.50000 0.00000 0.50000 1.00000
  Se2 Se 0.00000 0.00000 0.00000 1.00000
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