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LaCrNiO6

Alexandria ALEX

Alex-ID: agm005278248 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
LaCrNiO6
Alex-ID
agm005278248
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
111.82
ų
Cell a
5.7408
Å
Cell b
5.8224
Å
Cell c
4.1838
Å
α angle
77.74
°
β angle
103.91
°
γ angle
124.15
°

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
0.1717
eV/atom
Formation energy
-1.9577
eV/atom
Corrected total energy
-67.7028
eV
Raw total energy
-59.3121
eV

Electronic Structure

Indirect band gap
0.8075
eV
Direct band gap
0.9567
eV
DOS at Fermi level
-0.0529
Total magnetisation
-0.9895
μB

Additional Information

Prototype ID

ABCD6_621_spg1

Decomposition

La2CrO6 La2Cr3O12 NiO8 NiO

Computed at

2023-04-21 10:44:01.833630

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: agm005278248).

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 agm005278248
data_agm005278248
_cell_length_a     5.74083
_cell_length_b     5.82241
_cell_length_c     4.18383
_cell_angle_alpha  77.73598
_cell_angle_beta   103.90606
_cell_angle_gamma  124.14867
_cell_volume       111.81852
_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 0.45388 0.75295 0.23646 1.00000
  Cr1 Cr 0.07990 0.09446 0.91495 1.00000
  Ni1 Ni 0.81536 0.39844 0.72735 1.00000
  O1 O 0.51201 0.24312 0.05534 1.00000
  O2 O 0.03900 0.08385 0.29342 1.00000
  O3 O 0.06642 0.78605 0.87156 1.00000
  O4 O 0.62828 0.45457 0.28335 1.00000
  O5 O 0.20039 0.45294 0.72454 1.00000
  O6 O 0.70517 0.99385 0.73444 1.00000
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