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Ba6TlIn(Ni2O7)2

Alexandria ALEX

Alex-ID: agm010366565 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ba6TlIn(Ni2O7)2
Alex-ID
agm010366565
Elements
5
Sites
26
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
413.50
ų
Cell a
13.6229
Å
Cell b
13.6229
Å
Cell c
13.6229
Å
α angle
156.13
°
β angle
156.13
°
γ angle
34.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6TlIn(Ni2O7)2
Ba
6.00 · 23.1%
Tl
1.00 · 3.8%
In
1.00 · 3.8%
Ni
4.00 · 15.4%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.0981
eV/atom
Formation energy
-1.8517
eV/atom
Corrected total energy
-157.3671
eV
Raw total energy
-138.8790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
9.0171
Total magnetisation
5.9379
μB

Additional Information

Prototype ID

ABC4D6E14_7_spg139

Decomposition

Ba6(NiO3)5 Ba3InNiO6 Ba2Tl2O5 BaO NiO

Computed at

2024-06-05 08:49:53.426894

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: agm010366565).

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 agm010366565
data_agm010366565
_cell_length_a     13.62289
_cell_length_b     13.62289
_cell_length_c     13.62289
_cell_angle_alpha  156.13233
_cell_angle_beta   156.13233
_cell_angle_gamma  34.00745
_cell_volume       413.50488
_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 0.60010 0.10010 0.50000 1.00000
  Ba2 Ba 0.10010 0.60010 0.50000 1.00000
  Ba3 Ba 0.89990 0.39990 0.50000 1.00000
  Ba4 Ba 0.39990 0.89990 0.50000 1.00000
  Ba5 Ba 0.75000 0.25000 0.50000 1.00000
  Ba6 Ba 0.25000 0.75000 0.50000 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.16335 0.16335 0.00000 1.00000
  Ni2 Ni 0.66417 0.66417 0.00000 1.00000
  Ni3 Ni 0.33583 0.33583 0.00000 1.00000
  Ni4 Ni 0.83665 0.83665 0.00000 1.00000
  O1 O 0.92641 0.42618 0.00000 1.00000
  O2 O 0.42618 0.92641 0.00000 1.00000
  O3 O 0.92641 0.92641 0.50023 1.00000
  O4 O 0.42618 0.42618 0.49977 1.00000
  O5 O 0.07359 0.57382 0.00000 1.00000
  O6 O 0.57382 0.07359 0.00000 1.00000
  O7 O 0.07359 0.07359 0.49977 1.00000
  O8 O 0.57382 0.57382 0.50023 1.00000
  O9 O 0.07892 0.07892 0.00000 1.00000
  O10 O 0.58179 0.58179 0.00000 1.00000
  O11 O 0.41821 0.41821 0.00000 1.00000
  O12 O 0.92108 0.92108 0.00000 1.00000
  O13 O 0.00000 0.50000 0.50000 1.00000
  O14 O 0.50000 0.00000 0.50000 1.00000
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