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Ce2ErSe4

Alexandria ALEX

Alex-ID: agm006039331 · Space group: Imma (#74)

Basic Information

Formula
Ce2ErSe4
Alex-ID
agm006039331
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
399.48
ų
Cell a
8.2287
Å
Cell b
8.2491
Å
Cell c
8.2491
Å
α angle
61.05
°
β angle
60.08
°
γ angle
60.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2ErSe4
Ce
4.00 · 28.6%
Er
2.00 · 14.3%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0678
eV/atom
Formation energy
-1.7846
eV/atom
Corrected total energy
-85.7699
eV
Raw total energy
-85.7699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
28.2593
Total magnetisation
4.3521
μB

Additional Information

Prototype ID

AB2C4_54_spg74

Decomposition

Ce3Se4 Er2Se3 CeSe

Computed at

2023-10-15 21:41:21

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: agm006039331).

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 agm006039331
data_agm006039331
_cell_length_a     8.22867
_cell_length_b     8.24908
_cell_length_c     8.24908
_cell_angle_alpha  61.04824
_cell_angle_beta   60.08182
_cell_angle_gamma  60.08182
_cell_volume       399.47879
_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 0.00000 0.00000 0.50000 1.00000
  Ce3 Ce 0.00000 0.50000 0.50000 1.00000
  Ce4 Ce 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.25738 0.25249 0.23276 1.00000
  Se2 Se 0.74262 0.26724 0.24751 1.00000
  Se3 Se 0.25738 0.73276 0.75249 1.00000
  Se4 Se 0.74262 0.74751 0.76724 1.00000
  Se5 Se 0.75465 0.74502 0.24502 1.00000
  Se6 Se 0.74469 0.25498 0.75498 1.00000
  Se7 Se 0.25531 0.74502 0.24502 1.00000
  Se8 Se 0.24535 0.25498 0.75498 1.00000
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