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Ba2Sc2Si2O

Alexandria ALEX

Alex-ID: agm024348454 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ba2Sc2Si2O
Alex-ID
agm024348454
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
175.14
ų
Cell a
4.4511
Å
Cell b
4.4511
Å
Cell c
9.3821
Å
α angle
76.30
°
β angle
103.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Sc2Si2O
Ba
2.00 · 28.6%
Sc
2.00 · 28.6%
Si
2.00 · 28.6%
O
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3618
eV/atom
Corrected total energy
-41.8454
eV
Raw total energy
-41.1431
eV

Electronic Structure

Indirect band gap
0.0047
eV
Direct band gap
0.0047
eV
DOS at Fermi level
0.4899
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Ba2Sc2Si2O

Computed at

2025-05-07 18:43:27

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: agm024348454).

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 agm024348454
data_agm024348454
_cell_length_a     4.45106
_cell_length_b     4.45106
_cell_length_c     9.38213
_cell_angle_alpha  76.29624
_cell_angle_beta   103.70376
_cell_angle_gamma  89.99575
_cell_volume       175.13516
_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 0.83264 0.16736 0.66493 1.00000
  Ba2 Ba 0.16736 0.83264 0.33507 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.50000 0.00000 1.00000
  Si1 Si 0.60557 0.39443 0.21139 1.00000
  Si2 Si 0.39443 0.60557 0.78861 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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