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SrLaCoO4

Alexandria ALEX

Alex-ID: agm003215519 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
SrLaCoO4
Alex-ID
agm003215519
Elements
4
Sites
14
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
187.44
ų
Cell a
5.4245
Å
Cell b
5.4990
Å
Cell c
6.8453
Å
α angle
90.00
°
β angle
113.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLaCoO4
Sr
2.00 · 14.3%
La
2.00 · 14.3%
Co
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0128
eV/atom
Formation energy
-2.7765
eV/atom
Corrected total energy
-106.0177
eV
Raw total energy
-96.6513
eV

Electronic Structure

Indirect band gap
0.1247
eV
Direct band gap
0.2126
eV
DOS at Fermi level
0.8425
Total magnetisation
3.9999
μB

Additional Information

Prototype ID

ABCD4_44_spg63

Decomposition

La3CoO6 Sr3(CoO3)2

Computed at

2021-12-05 17:57:16.932623

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: agm003215519).

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 agm003215519
data_agm003215519
_cell_length_a     5.42446
_cell_length_b     5.49904
_cell_length_c     6.84528
_cell_angle_alpha  90.00077
_cell_angle_beta   113.36944
_cell_angle_gamma  90.00026
_cell_volume       187.43968
_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 0.14349 0.49749 0.28742 1.00000
  Sr2 Sr 0.35651 0.99749 0.71257 1.00000
  La1 La 0.63675 0.01273 0.27431 1.00000
  La2 La 0.86325 0.51273 0.72569 1.00000
  Co1 Co 0.00159 0.99951 0.00299 1.00000
  Co2 Co 0.49840 0.49951 0.99699 1.00000
  O1 O 0.82635 0.97117 0.65236 1.00000
  O2 O 0.67365 0.47117 0.34764 1.00000
  O3 O 0.33825 0.51532 0.67729 1.00000
  O4 O 0.16176 0.01532 0.32272 1.00000
  O5 O 0.23736 0.24698 0.98689 1.00000
  O6 O 0.75834 0.75680 0.01303 1.00000
  O7 O 0.26264 0.74697 0.01311 1.00000
  O8 O 0.74166 0.25680 0.98697 1.00000
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