Navigation

HEAS Data Platform · Materials Science Database

Ba3Ce2O5F2

Alexandria ALEX

Alex-ID: agm004491237 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba3Ce2O5F2
Alex-ID
agm004491237
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
240.71
ų
Cell a
4.4694
Å
Cell b
4.4694
Å
Cell c
12.4575
Å
α angle
100.33
°
β angle
100.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Ce2O5F2
Ba
3.00 · 25.0%
Ce
2.00 · 16.7%
O
5.00 · 41.7%
F
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0805
eV/atom
Formation energy
-3.4820
eV/atom
Corrected total energy
-87.0524
eV
Raw total energy
-83.5409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
9.0618
Total magnetisation
1.8246
μB

Additional Information

Prototype ID

A2B2C3D5_0_spg139

Decomposition

Ce2O3 BaCeO3 BaF2 Ba

Computed at

2022-06-17 17:15:21.512931

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: agm004491237).

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 agm004491237
data_agm004491237
_cell_length_a     4.46941
_cell_length_b     4.46941
_cell_length_c     12.45750
_cell_angle_alpha  100.33401
_cell_angle_beta   100.33401
_cell_angle_gamma  90.00000
_cell_volume       240.70519
_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 0.18094 0.18094 0.36188 1.00000
  Ba2 Ba 0.81906 0.81906 0.63812 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.40461 0.40461 0.80922 1.00000
  Ce2 Ce 0.59539 0.59539 0.19078 1.00000
  O1 O 0.61550 0.11550 0.23100 1.00000
  O2 O 0.38450 0.88450 0.76900 1.00000
  O3 O 0.11550 0.61550 0.23100 1.00000
  O4 O 0.88450 0.38450 0.76900 1.00000
  O5 O 0.50000 0.50000 0.00000 1.00000
  F1 F 0.70887 0.70887 0.41774 1.00000
  F2 F 0.29113 0.29113 0.58226 1.00000
Get direct link