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Ba4TaNiO8

Alexandria ALEX

Alex-ID: agm061136770 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ba4TaNiO8
Alex-ID
agm061136770
Elements
4
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
226.19
ų
Cell a
7.3107
Å
Cell b
7.3107
Å
Cell c
5.8007
Å
α angle
90.00
°
β angle
90.00
°
γ angle
133.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4TaNiO8
Ba
4.00 · 28.6%
Ta
1.00 · 7.1%
Ni
1.00 · 7.1%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
-2.7726
eV/atom
Corrected total energy
-103.8100
eV
Raw total energy
-96.0276
eV

Electronic Structure

Indirect band gap
0.9116
eV
Direct band gap
1.0209
eV
DOS at Fermi level
-0.0349
Total magnetisation
3.0717
μB

Additional Information

Prototype ID

ABC4D8_6_spg65

Decomposition

Ba3Ta2NiO9 BaNiO3 BaO

Computed at

2024-10-01 16:48:23.045934

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: agm061136770).

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 agm061136770
data_agm061136770
_cell_length_a     7.31065
_cell_length_b     7.31065
_cell_length_c     5.80068
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  133.14813
_cell_volume       226.18780
_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 0.64488 0.35512 0.50000 1.00000
  Ba2 Ba 0.14300 0.85700 0.00000 1.00000
  Ba3 Ba 0.85700 0.14300 0.00000 1.00000
  Ba4 Ba 0.35512 0.64488 0.50000 1.00000
  Ta1 Ta 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  O1 O 0.84997 0.15003 0.50000 1.00000
  O2 O 0.34796 0.65204 0.00000 1.00000
  O3 O 0.65204 0.34796 0.00000 1.00000
  O4 O 0.15003 0.84997 0.50000 1.00000
  O5 O 0.74359 0.74359 0.24456 1.00000
  O6 O 0.25641 0.25641 0.75544 1.00000
  O7 O 0.25641 0.25641 0.24456 1.00000
  O8 O 0.74359 0.74359 0.75544 1.00000
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