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Ce4Er3Se8

Alexandria ALEX

Alex-ID: agm005700522 · Space group: R-3m (#166)

Basic Information

Formula
Ce4Er3Se8
Alex-ID
agm005700522
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
439.05
ų
Cell a
8.1212
Å
Cell b
8.1212
Å
Cell c
9.0039
Å
α angle
63.19
°
β angle
63.19
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Er3Se8
Ce
4.00 · 26.7%
Er
3.00 · 20.0%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.2566
eV/atom
Formation energy
-1.5798
eV/atom
Corrected total energy
-89.0456
eV
Raw total energy
-89.0456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.9394
Total magnetisation
5.4315
μB

Additional Information

Prototype ID

A3B4C8_7_spg166

Decomposition

Ce2ErSe3 Er2Se3 CeSe

Computed at

2023-06-29 19:39:02.615012

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: agm005700522).

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 agm005700522
data_agm005700522
_cell_length_a     8.12124
_cell_length_b     8.12124
_cell_length_c     9.00387
_cell_angle_alpha  63.19287
_cell_angle_beta   63.19287
_cell_angle_gamma  59.99993
_cell_volume       439.04806
_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 0.00000 0.00000 1.00000
  Ce2 Ce 0.35378 0.35378 0.93866 1.00000
  Ce3 Ce 0.50000 0.50000 0.50000 1.00000
  Ce4 Ce 0.64622 0.64622 0.06134 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
  Er3 Er 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.23053 0.23053 0.30841 1.00000
  Se2 Se 0.23154 0.74969 0.26908 1.00000
  Se3 Se 0.74969 0.74969 0.26908 1.00000
  Se4 Se 0.74969 0.23154 0.26908 1.00000
  Se5 Se 0.76947 0.76947 0.69159 1.00000
  Se6 Se 0.76846 0.25031 0.73092 1.00000
  Se7 Se 0.25031 0.25031 0.73092 1.00000
  Se8 Se 0.25031 0.76846 0.73092 1.00000
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