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Ce2EuSe4

Alexandria ALEX

Alex-ID: agm078068320 · Space group: I-42d (#122)

Basic Information

Formula
Ce2EuSe4
Alex-ID
agm078068320
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
361.26
ų
Cell a
7.7711
Å
Cell b
7.7711
Å
Cell c
7.7711
Å
α angle
109.46
°
β angle
109.46
°
γ angle
109.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2EuSe4
Ce
4.00 · 28.6%
Eu
2.00 · 14.3%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-1.8937
eV/atom
Corrected total energy
-98.7208
eV
Raw total energy
-98.7208
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
35.5774
Total magnetisation
18.0059
μB

Additional Information

Prototype ID

AB2C4_39_spg122

Decomposition

Ce2Se3 EuSe

Computed at

2025-01-10 04:07:01

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: agm078068320).

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 agm078068320
data_agm078068320
_cell_length_a     7.77106
_cell_length_b     7.77106
_cell_length_c     7.77106
_cell_angle_alpha  109.46262
_cell_angle_beta   109.46262
_cell_angle_gamma  109.48842
_cell_volume       361.25887
_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 0.87500 0.25201 0.87701 1.00000
  Ce2 Ce 0.74799 0.62500 0.62299 1.00000
  Ce3 Ce 0.37500 0.99799 0.12299 1.00000
  Ce4 Ce 0.00201 0.12500 0.37701 1.00000
  Eu1 Eu 0.50000 0.50000 0.00000 1.00000
  Eu2 Eu 0.25000 0.75000 0.50000 1.00000
  Se1 Se 0.12068 0.52191 0.74987 1.00000
  Se2 Se 0.47809 0.22796 0.59877 1.00000
  Se3 Se 0.77204 0.37081 0.25013 1.00000
  Se4 Se 0.62919 0.87932 0.40123 1.00000
  Se5 Se 0.62932 0.87919 0.90123 1.00000
  Se6 Se 0.27191 0.37068 0.24987 1.00000
  Se7 Se 0.97796 0.72809 0.09877 1.00000
  Se8 Se 0.12081 0.02204 0.75013 1.00000
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