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Ba2Ca4InNi5O13

Alexandria ALEX

Alex-ID: agm010901173 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Ba2Ca4InNi5O13
Alex-ID
agm010901173
Elements
5
Sites
25
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
338.69
ų
Cell a
3.8656
Å
Cell b
3.9987
Å
Cell c
21.9109
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ca4InNi5O13
Ba
2.00 · 8.0%
Ca
4.00 · 16.0%
In
1.00 · 4.0%
Ni
5.00 · 20.0%
O
13.00 · 52.0%

Energy & Stability

Energy above hull
0.1245
eV/atom
Formation energy
-1.9735
eV/atom
Corrected total energy
-157.3381
eV
Raw total energy
-137.3883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
2.2209
Total magnetisation
8.9948
μB

Additional Information

Prototype ID

AB2C4D5E13_1_spg25

Decomposition

Ba3InNiO6 BaNiO3 Ba2In2O5 CaO NiO

Computed at

2024-05-31 02:08:34.919981

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: agm010901173).

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 agm010901173
data_agm010901173
_cell_length_a     3.86565
_cell_length_b     3.99873
_cell_length_c     21.91092
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       338.69200
_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 0.99038 0.61854 1.00000
  Ba2 Ba 0.00000 0.99038 0.38146 1.00000
  Ca1 Ca 0.00000 0.99407 0.92520 1.00000
  Ca2 Ca 0.00000 0.99407 0.07480 1.00000
  Ca3 Ca 0.00000 0.99201 0.77420 1.00000
  Ca4 Ca 0.00000 0.99201 0.22580 1.00000
  In1 In 0.50000 0.40330 0.50000 1.00000
  Ni1 Ni 0.50000 0.49260 0.69623 1.00000
  Ni2 Ni 0.50000 0.49260 0.30377 1.00000
  Ni3 Ni 0.50000 0.49346 0.85373 1.00000
  Ni4 Ni 0.50000 0.49346 0.14627 1.00000
  Ni5 Ni 0.50000 0.49450 0.00000 1.00000
  O1 O 0.50000 0.99347 0.85430 1.00000
  O2 O 0.00000 0.49368 0.85867 1.00000
  O3 O 0.50000 0.99347 0.14570 1.00000
  O4 O 0.00000 0.49368 0.14133 1.00000
  O5 O 0.50000 0.51240 0.59356 1.00000
  O6 O 0.50000 0.51240 0.40644 1.00000
  O7 O 0.50000 0.99293 0.70942 1.00000
  O8 O 0.00000 0.49076 0.71373 1.00000
  O9 O 0.50000 0.99293 0.29058 1.00000
  O10 O 0.00000 0.49076 0.28627 1.00000
  O11 O 0.00000 0.15381 0.50000 1.00000
  O12 O 0.50000 0.99447 0.00000 1.00000
  O13 O 0.00000 0.49443 0.00000 1.00000
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