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LaScSiO5

Alexandria ALEX

Alex-ID: agm028046986 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
LaScSiO5
Alex-ID
agm028046986
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
211.94
ų
Cell a
5.7301
Å
Cell b
5.7301
Å
Cell c
7.2492
Å
α angle
77.34
°
β angle
102.66
°
γ angle
73.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaScSiO5
La
2.00 · 12.5%
Sc
2.00 · 12.5%
Si
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0291
eV/atom
Formation energy
-3.7402
eV/atom
Corrected total energy
-142.7900
eV
Raw total energy
-135.7671
eV

Electronic Structure

Indirect band gap
4.4735
eV
Direct band gap
4.5319
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD5_28_spg15

Decomposition

La2Si2O7 Sc2O3

Computed at

2024-10-28 14:11:55

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: agm028046986).

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 agm028046986
data_agm028046986
_cell_length_a     5.73013
_cell_length_b     5.73013
_cell_length_c     7.24925
_cell_angle_alpha  77.33967
_cell_angle_beta   102.66033
_cell_angle_gamma  73.21571
_cell_volume       211.93527
_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
  La1 La 0.33094 0.33094 0.75000 1.00000
  La2 La 0.66906 0.66906 0.25000 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.67893 0.67893 0.75000 1.00000
  Si2 Si 0.32107 0.32107 0.25000 1.00000
  O1 O 0.08873 0.08873 0.75000 1.00000
  O2 O 0.91127 0.91127 0.25000 1.00000
  O3 O 0.67682 0.88961 0.87519 1.00000
  O4 O 0.32318 0.11039 0.12481 1.00000
  O5 O 0.88961 0.67682 0.62481 1.00000
  O6 O 0.11039 0.32318 0.37519 1.00000
  O7 O 0.39843 0.73925 0.58882 1.00000
  O8 O 0.60157 0.26075 0.41118 1.00000
  O9 O 0.73925 0.39843 0.91118 1.00000
  O10 O 0.26075 0.60157 0.08882 1.00000
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