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Ca2NiO3

Alexandria ALEX

Alex-ID: agm002170909 · Space group: Immm (#71)

Basic Information

Formula
Ca2NiO3
Alex-ID
agm002170909
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
74.55
ų
Cell a
3.3072
Å
Cell b
3.7226
Å
Cell c
6.5476
Å
α angle
106.52
°
β angle
104.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2NiO3
Ni
1.00 · 16.7%
Ca
2.00 · 33.3%
O
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1090
eV/atom
Formation energy
-2.3903
eV/atom
Corrected total energy
-39.0046
eV
Raw total energy
-34.7337
eV

Electronic Structure

Indirect band gap
1.7767
eV
Direct band gap
1.8309
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_110_spg71

Decomposition

NiO CaO

Computed at

2018-05-25 11:30:41

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: agm002170909).

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 agm002170909
data_agm002170909
_cell_length_a     3.30720
_cell_length_b     3.72265
_cell_length_c     6.54763
_cell_angle_alpha  106.51599
_cell_angle_beta   104.63549
_cell_angle_gamma  89.99832
_cell_volume       74.55347
_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
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  Ca1 Ca 0.35089 0.85091 0.70181 1.00000
  Ca2 Ca 0.64911 0.14909 0.29819 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.84145 0.34140 0.68284 1.00000
  O3 O 0.15855 0.65860 0.31716 1.00000
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