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KBa2CeO4

Alexandria ALEX

Alex-ID: agm004868720 · Space group: Imma (#74)

Basic Information

Formula
KBa2CeO4
Alex-ID
agm004868720
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
313.71
ų
Cell a
7.6357
Å
Cell b
7.6360
Å
Cell c
7.6844
Å
α angle
120.21
°
β angle
120.21
°
γ angle
90.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBa2CeO4
K
2.00 · 12.5%
Ba
4.00 · 25.0%
Ce
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1617
eV/atom
Formation energy
-2.7946
eV/atom
Corrected total energy
-106.1423
eV
Raw total energy
-100.5240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0191
eV
DOS at Fermi level
10.0071
Total magnetisation
1.4850
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

Ba2CeO4 K

Computed at

2023-01-28 01:57:43.777203

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: agm004868720).

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 agm004868720
data_agm004868720
_cell_length_a     7.63574
_cell_length_b     7.63597
_cell_length_c     7.68438
_cell_angle_alpha  120.21177
_cell_angle_beta   120.21212
_cell_angle_gamma  90.37301
_cell_volume       313.71032
_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 0.00000 0.50000 0.00000 1.00000
  K2 K 0.00000 0.50000 0.50000 1.00000
  Ba1 Ba 0.50000 1.00000 0.99999 1.00000
  Ba2 Ba 0.50000 1.00000 0.50001 1.00000
  Ba3 Ba 1.00000 0.00001 0.50000 1.00000
  Ba4 Ba 0.49999 0.50000 1.00000 1.00000
  Ce1 Ce 0.49999 0.50001 0.50000 1.00000
  Ce2 Ce 0.99999 0.00001 1.00000 1.00000
  O1 O 0.21685 0.79729 0.00708 1.00000
  O2 O 0.70272 0.28313 0.49292 1.00000
  O3 O 0.29728 0.71686 0.50708 1.00000
  O4 O 0.78315 0.20270 0.99292 1.00000
  O5 O 0.74794 0.75214 0.96828 1.00000
  O6 O 0.74792 0.75211 0.53177 1.00000
  O7 O 0.25209 0.24789 0.46823 1.00000
  O8 O 0.25206 0.24786 0.03172 1.00000
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