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SrLaScO4

Alexandria ALEX

Alex-ID: agm003258286 · Space group: I4mm (#107)

Basic Information

Formula
SrLaScO4
Alex-ID
agm003258286
Elements
4
Sites
7
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
104.30
ų
Cell a
6.9340
Å
Cell b
6.9340
Å
Cell c
6.9340
Å
α angle
145.91
°
β angle
145.91
°
γ angle
48.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLaScO4
Sr
1.00 · 14.3%
La
1.00 · 14.3%
Sc
1.00 · 14.3%
O
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0473
eV/atom
Formation energy
-3.6571
eV/atom
Corrected total energy
-58.3811
eV
Raw total energy
-55.5719
eV

Electronic Structure

Indirect band gap
3.4720
eV
Direct band gap
3.5583
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_88_spg107

Decomposition

LaScO3 SrO

Computed at

2021-12-03 06:42:31.256409

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: agm003258286).

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 agm003258286
data_agm003258286
_cell_length_a     6.93403
_cell_length_b     6.93403
_cell_length_c     6.93403
_cell_angle_alpha  145.90536
_cell_angle_beta   145.90536
_cell_angle_gamma  48.98735
_cell_volume       104.29773
_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 0.64449 0.64449 0.00000 1.00000
  La1 La 0.35883 0.35883 0.00000 1.00000
  Sc1 Sc 0.00375 0.00375 0.00000 1.00000
  O1 O 0.83098 0.83098 0.00000 1.00000
  O2 O 0.17662 0.17662 0.00000 1.00000
  O3 O 0.49266 0.99266 0.50000 1.00000
  O4 O 0.99266 0.49266 0.50000 1.00000
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