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HEAS Data Platform · Materials Science Database

SrLa3CoNiO8

Alexandria ALEX

Alex-ID: agm005282705 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
SrLa3CoNiO8
Alex-ID
agm005282705
Elements
5
Sites
14
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
188.93
ų
Cell a
6.9722
Å
Cell b
6.9722
Å
Cell c
5.4337
Å
α angle
90.00
°
β angle
90.00
°
γ angle
134.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLa3CoNiO8
Sr
1.00 · 7.1%
La
3.00 · 21.4%
Co
1.00 · 7.1%
Ni
1.00 · 7.1%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0183
eV/atom
Formation energy
-2.8872
eV/atom
Corrected total energy
-109.4659
eV
Raw total energy
-99.8096
eV

Electronic Structure

Indirect band gap
0.7587
eV
Direct band gap
0.7846
eV
DOS at Fermi level
-0.0659
Total magnetisation
3.9493
μB

Additional Information

Prototype ID

ABCD3E8_2_spg38

Decomposition

La3CoO6 Sr3(CoO3)2 La2O3 NiO

Computed at

2023-05-06 20:15:56.470528

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: agm005282705).

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 agm005282705
data_agm005282705
_cell_length_a     6.97218
_cell_length_b     6.97218
_cell_length_c     5.43375
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  134.33518
_cell_volume       188.93098
_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
  Sr1 Sr 0.14291 0.85709 0.50000 1.00000
  La1 La 0.63835 0.36165 0.00000 1.00000
  La2 La 0.35873 0.64127 0.00000 1.00000
  La3 La 0.86103 0.13897 0.50000 1.00000
  Co1 Co 0.00322 0.99678 0.00000 1.00000
  Ni1 Ni 0.50305 0.49695 0.50000 1.00000
  O1 O 0.81734 0.18266 0.00000 1.00000
  O2 O 0.33539 0.66461 0.50000 1.00000
  O3 O 0.67507 0.32493 0.50000 1.00000
  O4 O 0.17905 0.82095 0.00000 1.00000
  O5 O 0.75129 0.75837 0.24080 1.00000
  O6 O 0.24163 0.24871 0.75920 1.00000
  O7 O 0.24163 0.24871 0.24080 1.00000
  O8 O 0.75129 0.75837 0.75920 1.00000
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