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Ba3Ce3Cd2NiO12

Alexandria ALEX

Alex-ID: agm010820985 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ba3Ce3Cd2NiO12
Alex-ID
agm010820985
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
368.76
ų
Cell a
6.1224
Å
Cell b
7.5745
Å
Cell c
9.0568
Å
α angle
86.88
°
β angle
101.07
°
γ angle
116.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Ce3Cd2NiO12
Ba
3.00 · 14.3%
Ce
3.00 · 14.3%
Cd
2.00 · 9.5%
Ni
1.00 · 4.8%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.1355
eV/atom
Formation energy
-2.7734
eV/atom
Corrected total energy
-148.9411
eV
Raw total energy
-138.3496
eV

Electronic Structure

Indirect band gap
1.4363
eV
Direct band gap
1.4389
eV
DOS at Fermi level
-0.0003
Total magnetisation
1.9767
μB

Additional Information

Prototype ID

AB2C3D3E12_23_spg1

Decomposition

BaCeO3 CdO NiO

Computed at

2024-07-12 00:33:59.145494

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: agm010820985).

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 agm010820985
data_agm010820985
_cell_length_a     6.12239
_cell_length_b     7.57451
_cell_length_c     9.05684
_cell_angle_alpha  86.88139
_cell_angle_beta   101.07203
_cell_angle_gamma  116.46461
_cell_volume       368.76027
_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 0.78292 0.69110 0.65379 1.00000
  Ba2 Ba 0.38869 0.73227 0.97818 1.00000
  Ba3 Ba 0.69232 0.29728 0.00898 1.00000
  Ce1 Ce 0.98387 0.74938 0.26147 1.00000
  Ce2 Ce 0.26562 0.33594 0.29310 1.00000
  Ce3 Ce 0.06247 0.23948 0.73448 1.00000
  Cd1 Cd 0.62316 0.95200 0.33506 1.00000
  Cd2 Cd 0.43524 0.06668 0.63543 1.00000
  Ni1 Ni 0.05411 0.01803 0.01201 1.00000
  O1 O 0.01766 0.46548 0.25603 1.00000
  O2 O 0.27046 0.33157 0.04314 1.00000
  O3 O 0.34885 0.32896 0.55941 1.00000
  O4 O 0.00479 0.48152 0.77900 1.00000
  O5 O 0.58769 0.63395 0.31825 1.00000
  O6 O 0.84210 0.70507 0.01680 1.00000
  O7 O 0.33732 0.97823 0.17043 1.00000
  O8 O 0.76593 0.04018 0.86178 1.00000
  O9 O 0.75299 0.05743 0.55893 1.00000
  O10 O 0.13227 0.82314 0.49046 1.00000
  O11 O 0.93278 0.04759 0.20982 1.00000
  O12 O 0.21876 0.02473 0.82342 1.00000
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