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BaLiScO3

Alexandria ALEX

Alex-ID: agm005023637 · Space group: Cmcm (#63)

Basic Information

Formula
BaLiScO3
Alex-ID
agm005023637
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
171.96
ų
Cell a
5.6896
Å
Cell b
5.7173
Å
Cell c
6.0097
Å
α angle
118.40
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLiScO3
Ba
2.00 · 16.7%
Li
2.00 · 16.7%
Sc
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0603
eV/atom
Formation energy
-3.1113
eV/atom
Corrected total energy
-87.4207
eV
Raw total energy
-83.2070
eV

Electronic Structure

Indirect band gap
3.5086
eV
Direct band gap
3.5673
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_497_spg63

Decomposition

LiScO2 BaO

Computed at

2022-07-06 01:12:23.388247

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: agm005023637).

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 agm005023637
data_agm005023637
_cell_length_a     5.68956
_cell_length_b     5.71728
_cell_length_c     6.00971
_cell_angle_alpha  118.40300
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       171.95658
_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
  Ba1 Ba 0.75000 0.21375 0.42751 1.00000
  Ba2 Ba 0.25000 0.78625 0.57249 1.00000
  Li1 Li 0.25000 0.06945 0.13891 1.00000
  Li2 Li 0.75000 0.93055 0.86109 1.00000
  Sc1 Sc 0.25000 0.44816 0.89631 1.00000
  Sc2 Sc 0.75000 0.55184 0.10369 1.00000
  O1 O 0.25000 0.25958 0.51916 1.00000
  O2 O 0.00000 0.25317 1.00000 1.00000
  O3 O 0.50000 0.74683 0.00000 1.00000
  O4 O 0.50000 0.25317 1.00000 1.00000
  O5 O 0.00000 0.74683 0.00000 1.00000
  O6 O 0.75000 0.74042 0.48084 1.00000
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