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SrLaIO2

Alexandria ALEX

Alex-ID: agm005010287 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
SrLaIO2
Alex-ID
agm005010287
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
266.60
ų
Cell a
4.3906
Å
Cell b
7.4802
Å
Cell c
8.4295
Å
α angle
105.63
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLaIO2
Sr
2.00 · 20.0%
La
2.00 · 20.0%
I
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.1085
eV/atom
Corrected total energy
-67.2516
eV
Raw total energy
-64.4424
eV

Electronic Structure

Indirect band gap
3.5852
eV
Direct band gap
3.7448
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1922_spg11

Decomposition

SrLaIO2

Computed at

2022-07-04 22:40:23.802251

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: agm005010287).

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 agm005010287
data_agm005010287
_cell_length_a     4.39056
_cell_length_b     7.48017
_cell_length_c     8.42953
_cell_angle_alpha  105.63401
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       266.60139
_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 0.25000 0.65140 0.91657 1.00000
  Sr2 Sr 0.75000 0.34860 0.08343 1.00000
  La1 La 0.25000 0.64407 0.40366 1.00000
  La2 La 0.75000 0.35593 0.59634 1.00000
  I1 I 0.25000 0.04127 0.75706 1.00000
  I2 I 0.75000 0.95873 0.24294 1.00000
  O1 O 0.75000 0.51867 0.39261 1.00000
  O2 O 0.25000 0.48133 0.60739 1.00000
  O3 O 0.75000 0.50452 0.86143 1.00000
  O4 O 0.25000 0.49548 0.13857 1.00000
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