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HEAS Data Platform · Materials Science Database

Ba3CeNiIrO9

Alexandria ALEX

Alex-ID: agm010990087 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Ba3CeNiIrO9
Alex-ID
agm010990087
Elements
5
Sites
30
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
461.93
ų
Cell a
5.9713
Å
Cell b
5.9713
Å
Cell c
14.9592
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3CeNiIrO9
Ba
6.00 · 20.0%
Ce
2.00 · 6.7%
Ni
2.00 · 6.7%
Ir
2.00 · 6.7%
O
18.00 · 60.0%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
-2.4858
eV/atom
Corrected total energy
-216.5161
eV
Raw total energy
-199.5469
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
14.0620
Total magnetisation
7.6992
μB

Additional Information

Prototype ID

ABCD3E9_2_spg164

Decomposition

Ba2NiIrO6 BaCeO3

Computed at

2024-08-04 11:24:33.805447

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: agm010990087).

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 agm010990087
data_agm010990087
_cell_length_a     5.97131
_cell_length_b     5.97131
_cell_length_c     14.95920
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       461.93153
_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 0.33333 0.66667 0.60313 1.00000
  Ba2 Ba 0.66667 0.33333 0.39687 1.00000
  Ba3 Ba 0.66667 0.33333 0.08477 1.00000
  Ba4 Ba 0.33333 0.66667 0.91523 1.00000
  Ba5 Ba 0.00000 0.00000 0.23849 1.00000
  Ba6 Ba 0.00000 0.00000 0.76151 1.00000
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.66667 0.33333 0.84479 1.00000
  Ni2 Ni 0.33333 0.66667 0.15521 1.00000
  Ir1 Ir 0.33333 0.66667 0.33693 1.00000
  Ir2 Ir 0.66667 0.33333 0.66307 1.00000
  O1 O 0.17047 0.82953 0.08791 1.00000
  O2 O 0.17047 0.34094 0.08791 1.00000
  O3 O 0.65906 0.82953 0.08791 1.00000
  O4 O 0.82953 0.17047 0.91209 1.00000
  O5 O 0.82953 0.65906 0.91209 1.00000
  O6 O 0.34094 0.17047 0.91209 1.00000
  O7 O 0.82365 0.17635 0.58554 1.00000
  O8 O 0.82365 0.64730 0.58554 1.00000
  O9 O 0.35270 0.17635 0.58554 1.00000
  O10 O 0.17635 0.82365 0.41446 1.00000
  O11 O 0.17635 0.35270 0.41446 1.00000
  O12 O 0.64730 0.82365 0.41446 1.00000
  O13 O 0.48553 0.51447 0.25982 1.00000
  O14 O 0.48553 0.97107 0.25982 1.00000
  O15 O 0.02893 0.51447 0.25982 1.00000
  O16 O 0.51447 0.48553 0.74018 1.00000
  O17 O 0.51447 0.02893 0.74018 1.00000
  O18 O 0.97107 0.48553 0.74018 1.00000
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