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BaSiC

Alexandria ALEX

Alex-ID: agm005229537 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
BaSiC
Alex-ID
agm005229537
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
590.65
ų
Cell a
6.3656
Å
Cell b
8.1074
Å
Cell c
11.4447
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSiC
Ba
8.00 · 33.3%
Si
8.00 · 33.3%
C
8.00 · 33.3%

Energy & Stability

Energy above hull
0.4690
eV/atom
Formation energy
0.1829
eV/atom
Corrected total energy
-128.1680
eV
Raw total energy
-128.1680
eV

Electronic Structure

Indirect band gap
1.0494
eV
Direct band gap
1.1697
eV
DOS at Fermi level
-0.0171
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7323_spg62

Decomposition

SiC BaSi BaC6

Computed at

2023-05-09 12:44:10.740442

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: agm005229537).

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 agm005229537
data_agm005229537
_cell_length_a     6.36562
_cell_length_b     8.10742
_cell_length_c     11.44466
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       590.64501
_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 0.25000 0.58270 0.82233 1.00000
  Ba2 Ba 0.25000 0.08270 0.67767 1.00000
  Ba3 Ba 0.75000 0.41730 0.17767 1.00000
  Ba4 Ba 0.75000 0.91730 0.32233 1.00000
  Ba5 Ba 0.25000 0.37022 0.37413 1.00000
  Ba6 Ba 0.25000 0.87022 0.12587 1.00000
  Ba7 Ba 0.75000 0.62978 0.62587 1.00000
  Ba8 Ba 0.75000 0.12978 0.87413 1.00000
  Si1 Si 0.25000 0.94544 0.40424 1.00000
  Si2 Si 0.25000 0.44544 0.09576 1.00000
  Si3 Si 0.75000 0.05456 0.59576 1.00000
  Si4 Si 0.75000 0.55456 0.90424 1.00000
  Si5 Si 0.25000 0.71466 0.52401 1.00000
  Si6 Si 0.25000 0.21466 0.97599 1.00000
  Si7 Si 0.75000 0.28534 0.47599 1.00000
  Si8 Si 0.75000 0.78534 0.02401 1.00000
  C1 C 0.36672 0.72602 0.36036 1.00000
  C2 C 0.13328 0.22602 0.13964 1.00000
  C3 C 0.86672 0.27398 0.63964 1.00000
  C4 C 0.63328 0.77398 0.86036 1.00000
  C5 C 0.63328 0.27398 0.63964 1.00000
  C6 C 0.86672 0.77398 0.86036 1.00000
  C7 C 0.13328 0.72602 0.36036 1.00000
  C8 C 0.36672 0.22602 0.13964 1.00000
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