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HEAS Data Platform · Materials Science Database

La2ScSiOs

Alexandria ALEX

Alex-ID: agm001469745 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
La2ScSiOs
Alex-ID
agm001469745
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
148.62
ų
Cell a
5.5263
Å
Cell b
4.8665
Å
Cell c
5.5263
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2ScSiOs
Sc
1.00 · 20.0%
Si
1.00 · 20.0%
Os
1.00 · 20.0%
La
2.00 · 40.0%

Energy & Stability

Energy above hull
1.1609
eV/atom
Formation energy
0.6532
eV/atom
Corrected total energy
-29.5732
eV
Raw total energy
-29.5732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3934
Total magnetisation
0.0204
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

La4Os La5Si3 Sc2Os ScSiOs

Computed at

2016-10-03 00:07:54

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: agm001469745).

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 agm001469745
data_agm001469745
_cell_length_a     5.52631
_cell_length_b     4.86650
_cell_length_c     5.52631
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       148.62352
_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
  Sc1 Sc 0.00000 0.50000 0.00000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  La1 La 0.00000 0.00000 0.50000 1.00000
  La2 La 0.50000 0.00000 0.00000 1.00000
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