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K3Ba(CeSe3)2

Alexandria ALEX

Alex-ID: agm034961146 · Space group: C2/m (#12)

Basic Information

Formula
K3Ba(CeSe3)2
Alex-ID
agm034961146
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
399.64
ų
Cell a
10.2462
Å
Cell b
10.2462
Å
Cell c
9.3174
Å
α angle
74.83
°
β angle
74.83
°
γ angle
25.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Ba(CeSe3)2
K
3.00 · 25.0%
Ba
1.00 · 8.3%
Ce
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
-1.6698
eV/atom
Corrected total energy
-58.0785
eV
Raw total energy
-58.0785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
7.1826
Total magnetisation
1.0211
μB

Additional Information

Prototype ID

AB2C3D6_598_spg1

Decomposition

K3Ba(CeSe3)2

Computed at

2024-11-15 02:25:30.264504

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: agm034961146).

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 agm034961146
data_agm034961146
_cell_length_a     10.24616
_cell_length_b     10.24616
_cell_length_c     9.31737
_cell_angle_alpha  74.82534
_cell_angle_beta   74.82534
_cell_angle_gamma  25.09284
_cell_volume       399.63505
_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
  K1 K 0.50000 0.50000 0.50000 1.00000
  K2 K 0.83790 0.83790 0.83084 1.00000
  K3 K 0.16210 0.16210 0.16916 1.00000
  Ba1 Ba 0.50000 0.50000 0.00000 1.00000
  Ce1 Ce 0.83274 0.83274 0.33500 1.00000
  Ce2 Ce 0.16726 0.16726 0.66500 1.00000
  Se1 Se 0.33042 0.33042 0.12641 1.00000
  Se2 Se 0.67827 0.67827 0.44484 1.00000
  Se3 Se 0.66958 0.66958 0.87359 1.00000
  Se4 Se 0.01938 0.01938 0.74075 1.00000
  Se5 Se 0.98062 0.98062 0.25925 1.00000
  Se6 Se 0.32173 0.32173 0.55516 1.00000
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