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CeEr4Se5

Alexandria ALEX

Alex-ID: agm014653739 · Space group: R-3m (#166)

Basic Information

Formula
CeEr4Se5
Alex-ID
agm014653739
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
238.26
ų
Cell a
16.9035
Å
Cell b
16.9035
Å
Cell c
16.9035
Å
α angle
13.77
°
β angle
13.77
°
γ angle
13.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeEr4Se5
Ce
1.00 · 10.0%
Er
4.00 · 40.0%
Se
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-1.7314
eV/atom
Corrected total energy
-58.9520
eV
Raw total energy
-58.9520
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0680
Total magnetisation
0.9281
μB

Additional Information

Prototype ID

AB4C5_122_spg8

Decomposition

Ce2ErSe3 ErSe

Computed at

2024-12-04 14:05:08

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: agm014653739).

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 agm014653739
data_agm014653739
_cell_length_a     16.90345
_cell_length_b     16.90345
_cell_length_c     16.90345
_cell_angle_alpha  13.77425
_cell_angle_beta   13.77425
_cell_angle_gamma  13.77425
_cell_volume       238.26024
_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 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.09873 0.09873 0.09873 1.00000
  Er2 Er 0.69858 0.69858 0.69858 1.00000
  Er3 Er 0.30142 0.30142 0.30142 1.00000
  Er4 Er 0.90127 0.90127 0.90127 1.00000
  Se1 Se 0.60153 0.60153 0.60153 1.00000
  Se2 Se 0.00000 0.00000 0.00000 1.00000
  Se3 Se 0.39847 0.39847 0.39847 1.00000
  Se4 Se 0.20322 0.20322 0.20322 1.00000
  Se5 Se 0.79678 0.79678 0.79678 1.00000
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