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HEAS Data Platform · Materials Science Database

BaCa(NiO2)4

Alexandria ALEX

Alex-ID: agm005281982 · Space group: P-31m (#162)

Basic Information

Formula
BaCa(NiO2)4
Alex-ID
agm005281982
Elements
4
Sites
14
Space group
P-31m (#162)
Crystal system
trigonal
Volume
195.86
ų
Cell a
5.3547
Å
Cell b
5.3547
Å
Cell c
7.8877
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCa(NiO2)4
Ba
1.00 · 7.1%
Ca
1.00 · 7.1%
Ni
4.00 · 28.6%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1905
eV/atom
Formation energy
-1.3245
eV/atom
Corrected total energy
-85.2697
eV
Raw total energy
-70.9953
eV

Electronic Structure

Indirect band gap
0.5127
eV
Direct band gap
0.5274
eV
DOS at Fermi level
-0.3253
Total magnetisation
12.0035
μB

Additional Information

Prototype ID

ABC4D8_40_spg162

Decomposition

BaO4 BaNiO3 CaO NiO

Computed at

2023-05-06 20:01:23.516420

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: agm005281982).

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 agm005281982
data_agm005281982
_cell_length_a     5.35470
_cell_length_b     5.35470
_cell_length_c     7.88772
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       195.86276
_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 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.33333 0.66667 0.76699 1.00000
  Ni2 Ni 0.66667 0.33333 0.76699 1.00000
  Ni3 Ni 0.33333 0.66667 0.23301 1.00000
  Ni4 Ni 0.66667 0.33333 0.23301 1.00000
  O1 O 0.33522 0.33522 0.69631 1.00000
  O2 O 0.66478 0.00000 0.69631 1.00000
  O3 O 0.00000 0.66478 0.69631 1.00000
  O4 O 0.66478 0.66478 0.30369 1.00000
  O5 O 0.00000 0.33522 0.30369 1.00000
  O6 O 0.33522 0.00000 0.30369 1.00000
  O7 O 0.33333 0.66667 0.00000 1.00000
  O8 O 0.66667 0.33333 0.00000 1.00000
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