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Ba5Tb3CeIn(Ni2O9)2

Alexandria ALEX

Alex-ID: agm010354682 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ba5Tb3CeIn(Ni2O9)2
Alex-ID
agm010354682
Elements
6
Sites
32
Space group
P1 (#1)
Crystal system
triclinic
Volume
475.05
ų
Cell a
5.5354
Å
Cell b
5.5351
Å
Cell c
15.7402
Å
α angle
90.27
°
β angle
99.91
°
γ angle
89.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Tb3CeIn(Ni2O9)2
Ba
5.00 · 15.6%
Tb
3.00 · 9.4%
Ce
1.00 · 3.1%
In
1.00 · 3.1%
Ni
4.00 · 12.5%
O
18.00 · 56.3%

Energy & Stability

Energy above hull
0.0551
eV/atom
Formation energy
-2.5829
eV/atom
Corrected total energy
-227.2495
eV
Raw total energy
-205.9523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0428
eV
DOS at Fermi level
9.0954
Total magnetisation
5.9606
μB

Additional Information

Prototype ID

ABC3D4E5F18_0_spg38

Decomposition

Ba3InNiO6 BaNiO3 Ba2In2O5 Ba5Tb8Ni4O21 BaCeO3 NiO

Computed at

2024-05-31 11:28:46.109782

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: agm010354682).

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 agm010354682
data_agm010354682
_cell_length_a     5.53537
_cell_length_b     5.53512
_cell_length_c     15.74018
_cell_angle_alpha  90.27359
_cell_angle_beta   99.91354
_cell_angle_gamma  89.72540
_cell_volume       475.05214
_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 0.91075 0.50138 0.82412 1.00000
  Ba2 Ba 0.41091 0.00152 0.82410 1.00000
  Ba3 Ba 0.59377 0.99587 0.17767 1.00000
  Ba4 Ba 0.09285 0.49493 0.17803 1.00000
  Ba5 Ba 0.01726 0.98270 0.99972 1.00000
  Tb1 Tb 0.28842 0.00018 0.57786 1.00000
  Tb2 Tb 0.78894 0.50031 0.57779 1.00000
  Tb3 Tb 0.21100 0.49880 0.41873 1.00000
  Ce1 Ce 0.71160 0.99840 0.42124 1.00000
  In1 In 0.55911 0.44422 0.00667 1.00000
  Ni1 Ni 0.85161 0.00145 0.70553 1.00000
  Ni2 Ni 0.34281 0.50159 0.68802 1.00000
  Ni3 Ni 0.64749 0.49772 0.29092 1.00000
  Ni4 Ni 0.14939 0.99686 0.29310 1.00000
  O1 O 0.91346 0.00320 0.83267 1.00000
  O2 O 0.40969 0.52968 0.87845 1.00000
  O3 O 0.56772 0.50502 0.14649 1.00000
  O4 O 0.08745 0.99502 0.16506 1.00000
  O5 O 0.57998 0.26257 0.68386 1.00000
  O6 O 0.10094 0.74052 0.68310 1.00000
  O7 O 0.09299 0.25474 0.68045 1.00000
  O8 O 0.58557 0.74783 0.68067 1.00000
  O9 O 0.90848 0.24864 0.31487 1.00000
  O10 O 0.41142 0.74680 0.31632 1.00000
  O11 O 0.41232 0.24869 0.31683 1.00000
  O12 O 0.90982 0.74553 0.31673 1.00000
  O13 O 0.50299 0.24648 0.49966 1.00000
  O14 O 0.99762 0.75222 0.49943 1.00000
  O15 O 0.99691 0.24725 0.49667 1.00000
  O16 O 0.50111 0.75128 0.49715 1.00000
  O17 O 0.50817 0.06458 0.00394 1.00000
  O18 O 0.93745 0.49401 0.00416 1.00000
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