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Ba2CeSe6

Alexandria ALEX

Alex-ID: agm003489085 · Space group: C2/m (#12)

Basic Information

Formula
Ba2CeSe6
Alex-ID
agm003489085
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
294.68
ų
Cell a
4.9716
Å
Cell b
8.2336
Å
Cell c
8.2999
Å
α angle
119.74
°
β angle
92.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2CeSe6
Ba
2.00 · 22.2%
Ce
1.00 · 11.1%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0358
eV/atom
Formation energy
-1.4476
eV/atom
Corrected total energy
-43.7512
eV
Raw total energy
-43.7512
eV

Electronic Structure

Indirect band gap
0.4216
eV
Direct band gap
0.4216
eV
DOS at Fermi level
-1.0334
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_331_spg2

Decomposition

BaSe2 Ce2Se5 BaSe

Computed at

2022-03-10 20:11:53.671145

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: agm003489085).

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 agm003489085
data_agm003489085
_cell_length_a     4.97161
_cell_length_b     8.23355
_cell_length_c     8.29989
_cell_angle_alpha  119.73596
_cell_angle_beta   92.33537
_cell_angle_gamma  90.00000
_cell_volume       294.68484
_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
  Ba1 Ba 0.68813 0.67045 0.34089 1.00000
  Ba2 Ba 0.31187 0.32955 0.65911 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.17918 0.37444 0.28651 1.00000
  Se2 Se 0.82082 0.08793 0.71349 1.00000
  Se3 Se 0.82082 0.62556 0.71349 1.00000
  Se4 Se 0.50000 0.22598 0.00000 1.00000
  Se5 Se 0.17918 0.91207 0.28651 1.00000
  Se6 Se 0.50000 0.77402 1.00000 1.00000
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