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LaCrNiO6

Alexandria ALEX

Alex-ID: agm005234397 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
LaCrNiO6
Alex-ID
agm005234397
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
122.62
ų
Cell a
5.1830
Å
Cell b
5.1971
Å
Cell c
6.5803
Å
α angle
107.48
°
β angle
87.70
°
γ angle
131.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCrNiO6
La
1.00 · 11.1%
Cr
1.00 · 11.1%
Ni
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1885
eV/atom
Formation energy
-1.9409
eV/atom
Corrected total energy
-67.5518
eV
Raw total energy
-59.1610
eV

Electronic Structure

Indirect band gap
0.8625
eV
Direct band gap
0.9078
eV
DOS at Fermi level
-0.0816
Total magnetisation
0.9361
μB

Additional Information

Prototype ID

ABCD6_620_spg1

Decomposition

La2CrO6 La2Cr3O12 NiO8 NiO

Computed at

2023-04-21 08:49:49.733926

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: agm005234397).

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 agm005234397
data_agm005234397
_cell_length_a     5.18298
_cell_length_b     5.19710
_cell_length_c     6.58031
_cell_angle_alpha  107.48244
_cell_angle_beta   87.69666
_cell_angle_gamma  131.88336
_cell_volume       122.61644
_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
  La1 La 0.47507 0.81752 0.29544 1.00000
  Cr1 Cr 0.41541 0.49432 0.72803 1.00000
  Ni1 Ni 0.70486 0.26061 0.90566 1.00000
  O1 O 0.16856 0.28449 0.47226 1.00000
  O2 O 0.52002 0.46822 0.99205 1.00000
  O3 O 0.52138 0.20375 0.64047 1.00000
  O4 O 0.22156 0.64136 0.88610 1.00000
  O5 O 0.85018 0.33781 0.18736 1.00000
  O6 O 0.78195 0.91076 0.73406 1.00000
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