Navigation

HEAS Data Platform · Materials Science Database

BaNi4O7

Alexandria ALEX

Alex-ID: agm005267734 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
BaNi4O7
Alex-ID
agm005267734
Elements
3
Sites
24
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
346.45
ų
Cell a
6.2471
Å
Cell b
6.2471
Å
Cell c
10.2506
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNi4O7
Ba
2.00 · 8.3%
Ni
8.00 · 33.3%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.3501
eV/atom
Formation energy
-0.8658
eV/atom
Corrected total energy
-140.3103
eV
Raw total energy
-113.1662
eV

Electronic Structure

Indirect band gap
0.9890
eV
Direct band gap
1.1097
eV
DOS at Fermi level
-0.0376
Total magnetisation
23.9930
μB

Additional Information

Prototype ID

AB4C7_52_spg186

Decomposition

BaO4 BaNiO3 NiO

Computed at

2023-05-10 01:47:01.864729

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: agm005267734).

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 agm005267734
data_agm005267734
_cell_length_a     6.24711
_cell_length_b     6.24711
_cell_length_c     10.25062
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       346.44834
_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 0.66667 0.33333 0.50505 1.00000
  Ba2 Ba 0.33333 0.66667 0.00505 1.00000
  Ni1 Ni 0.82842 0.17158 0.18935 1.00000
  Ni2 Ni 0.65683 0.82842 0.68935 1.00000
  Ni3 Ni 0.17158 0.34317 0.68935 1.00000
  Ni4 Ni 0.82842 0.65683 0.18935 1.00000
  Ni5 Ni 0.34317 0.17158 0.18935 1.00000
  Ni6 Ni 0.17158 0.82842 0.68935 1.00000
  Ni7 Ni 0.00000 0.00000 0.44777 1.00000
  Ni8 Ni 0.00000 0.00000 0.94777 1.00000
  O1 O 0.84214 0.15786 0.01087 1.00000
  O2 O 0.68427 0.84214 0.51087 1.00000
  O3 O 0.15786 0.31573 0.51087 1.00000
  O4 O 0.84214 0.68427 0.01087 1.00000
  O5 O 0.31573 0.15786 0.01087 1.00000
  O6 O 0.15786 0.84214 0.51087 1.00000
  O7 O 0.00000 0.00000 0.75751 1.00000
  O8 O 0.00000 0.00000 0.25751 1.00000
  O9 O 0.50709 0.49291 0.24769 1.00000
  O10 O 0.01418 0.50709 0.74769 1.00000
  O11 O 0.49291 0.98582 0.74769 1.00000
  O12 O 0.50709 0.01418 0.24769 1.00000
  O13 O 0.49291 0.50709 0.74769 1.00000
  O14 O 0.98582 0.49291 0.24769 1.00000
Get direct link