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SrLiNdCoO4

Alexandria ALEX

Alex-ID: agm005239622 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
SrLiNdCoO4
Alex-ID
agm005239622
Elements
5
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
119.83
ų
Cell a
3.6802
Å
Cell b
5.3919
Å
Cell c
6.6207
Å
α angle
69.12
°
β angle
77.53
°
γ angle
86.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLiNdCoO4
Sr
1.00 · 12.5%
Li
1.00 · 12.5%
Nd
1.00 · 12.5%
Co
1.00 · 12.5%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1233
eV/atom
Formation energy
-2.5473
eV/atom
Corrected total energy
-55.7110
eV
Raw total energy
-51.0278
eV

Electronic Structure

Indirect band gap
2.0829
eV
Direct band gap
2.1212
eV
DOS at Fermi level
0.0000
Total magnetisation
2.9995
μB

Additional Information

Prototype ID

ABCDE4_52_spg1

Decomposition

Li6CoO4 LiCoO2 SrO Nd2O3 Co

Computed at

2023-04-21 01:25:13.858580

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: agm005239622).

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 agm005239622
data_agm005239622
_cell_length_a     3.68022
_cell_length_b     5.39195
_cell_length_c     6.62074
_cell_angle_alpha  69.11869
_cell_angle_beta   77.52928
_cell_angle_gamma  86.69117
_cell_volume       119.82719
_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 0.34172 0.48919 0.25304 1.00000
  Li1 Li 0.32092 0.27421 0.79135 1.00000
  Nd1 Nd 0.79409 0.83192 0.69647 1.00000
  Co1 Co 0.86767 0.02021 0.12727 1.00000
  O1 O 0.29046 0.10085 0.58542 1.00000
  O2 O 0.78838 0.70475 0.40032 1.00000
  O3 O 0.94908 0.42702 0.97307 1.00000
  O4 O 0.45125 0.96138 0.00640 1.00000
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