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Ba4Ce3ThIn2(Cu2O9)2

Alexandria ALEX

Alex-ID: agm010433906 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ba4Ce3ThIn2(Cu2O9)2
Alex-ID
agm010433906
Elements
6
Sites
32
Space group
P1 (#1)
Crystal system
triclinic
Volume
479.31
ų
Cell a
3.9594
Å
Cell b
7.8212
Å
Cell c
15.7260
Å
α angle
97.15
°
β angle
97.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Ce3ThIn2(Cu2O9)2
Ba
4.00 · 12.5%
Ce
3.00 · 9.4%
Th
1.00 · 3.1%
In
2.00 · 6.3%
Cu
4.00 · 12.5%
O
18.00 · 56.3%

Energy & Stability

Energy above hull
0.0665
eV/atom
Formation energy
-2.6999
eV/atom
Corrected total energy
-230.7381
eV
Raw total energy
-218.0969
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
8.1330
Total magnetisation
0.4607
μB

Additional Information

Prototype ID

AB2C3D4E4F18_0_spg1

Decomposition

BaCeO3 In2O3 Ba(CuO)2 ThO2 CuO

Computed at

2024-07-04 09:04:59.081059

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: agm010433906).

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 agm010433906
data_agm010433906
_cell_length_a     3.95938
_cell_length_b     7.82121
_cell_length_c     15.72595
_cell_angle_alpha  97.14862
_cell_angle_beta   97.21540
_cell_angle_gamma  89.99952
_cell_volume       479.31477
_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 0.57753 0.29295 0.16959 1.00000
  Ba2 Ba 0.57748 0.79181 0.16946 1.00000
  Ba3 Ba 0.40779 0.70816 0.83159 1.00000
  Ba4 Ba 0.40737 0.20767 0.83037 1.00000
  Ce1 Ce 0.69900 0.85531 0.41244 1.00000
  Ce2 Ce 0.69901 0.35065 0.41246 1.00000
  Ce3 Ce 0.28534 0.14647 0.58565 1.00000
  Th1 Th 0.28559 0.64664 0.58640 1.00000
  In1 In 0.90410 0.00074 0.00028 1.00000
  In2 In 0.90404 0.49962 0.99997 1.00000
  Cu1 Cu 0.14878 0.57737 0.31094 1.00000
  Cu2 Cu 0.14777 0.07682 0.30886 1.00000
  Cu3 Cu 0.83881 0.42021 0.69228 1.00000
  Cu4 Cu 0.83877 0.92613 0.69234 1.00000
  O1 O 0.65258 0.57935 0.31847 1.00000
  O2 O 0.65217 0.07912 0.31761 1.00000
  O3 O 0.15135 0.32958 0.31906 1.00000
  O4 O 0.15131 0.82927 0.31905 1.00000
  O5 O 0.33391 0.41744 0.68230 1.00000
  O6 O 0.33390 0.92392 0.68237 1.00000
  O7 O 0.83262 0.67080 0.68275 1.00000
  O8 O 0.83085 0.16984 0.67902 1.00000
  O9 O 0.63985 0.75026 0.00019 1.00000
  O10 O 0.63778 0.25013 0.00009 1.00000
  O11 O 0.08935 0.53251 0.12994 1.00000
  O12 O 0.08920 0.03289 0.13046 1.00000
  O13 O 0.95759 0.46717 0.86972 1.00000
  O14 O 0.95805 0.96809 0.87000 1.00000
  O15 O 0.74192 0.62474 0.49900 1.00000
  O16 O 0.74175 0.12461 0.49844 1.00000
  O17 O 0.24222 0.37278 0.49943 1.00000
  O18 O 0.24221 0.87695 0.49945 1.00000
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