Navigation

HEAS Data Platform · Materials Science Database

CaNiO

Alexandria ALEX

Alex-ID: agm003129693 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
CaNiO
Alex-ID
agm003129693
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
94.03
ų
Cell a
4.0495
Å
Cell b
4.0495
Å
Cell c
5.7343
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNiO
Ni
2.00 · 33.3%
Ca
2.00 · 33.3%
O
2.00 · 33.3%

Energy & Stability

Energy above hull
1.4721
eV/atom
Formation energy
-0.7346
eV/atom
Corrected total energy
-29.8957
eV
Raw total energy
-24.1632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0546
eV
DOS at Fermi level
1.6990
Total magnetisation
2.0600
μB

Additional Information

Prototype ID

ABC_17_spg129

Decomposition

Ni CaO

Computed at

2015-08-03 13:45:34

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: agm003129693).

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 agm003129693
data_agm003129693
_cell_length_a     4.04951
_cell_length_b     4.04951
_cell_length_c     5.73434
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       94.03477
_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 0.32212 1.00000
  Ni2 Ni 0.50000 0.00000 0.67788 1.00000
  Ca1 Ca 0.00000 0.50000 0.75420 1.00000
  Ca2 Ca 0.50000 0.00000 0.24580 1.00000
  O1 O 0.00000 0.00000 0.50000 1.00000
  O2 O 0.50000 0.50000 0.50000 1.00000
Get direct link