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Ba3Ce2O7

Alexandria ALEX

Alex-ID: agm002175451 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba3Ce2O7
Alex-ID
agm002175451
Elements
3
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
225.82
ų
Cell a
4.4830
Å
Cell b
4.4830
Å
Cell c
11.6750
Å
α angle
101.07
°
β angle
101.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Ce2O7
O
7.00 · 58.3%
Ba
3.00 · 25.0%
Ce
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0232
eV/atom
Formation energy
-3.4440
eV/atom
Corrected total energy
-93.6715
eV
Raw total energy
-88.7555
eV

Electronic Structure

Indirect band gap
2.3352
eV
Direct band gap
2.3352
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_1_spg139

Decomposition

Ba2CeO4 BaCeO3

Computed at

2018-06-16 05:15:58

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: agm002175451).

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 agm002175451
data_agm002175451
_cell_length_a     4.48295
_cell_length_b     4.48295
_cell_length_c     11.67503
_cell_angle_alpha  101.06759
_cell_angle_beta   101.06759
_cell_angle_gamma  90.00089
_cell_volume       225.81954
_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
  O1 O 0.90171 0.40169 0.80348 1.00000
  O2 O 0.50000 0.50000 0.00000 1.00000
  O3 O 0.30056 0.30056 0.60116 1.00000
  O4 O 0.59831 0.09829 0.19652 1.00000
  O5 O 0.40169 0.90171 0.80348 1.00000
  O6 O 0.69944 0.69944 0.39884 1.00000
  O7 O 0.09829 0.59831 0.19652 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.18620 0.18620 0.37246 1.00000
  Ba3 Ba 0.81380 0.81380 0.62754 1.00000
  Ce1 Ce 0.40000 0.40000 0.80003 1.00000
  Ce2 Ce 0.60000 0.60000 0.19997 1.00000
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