Navigation

HEAS Data Platform · Materials Science Database

BaSi(AuSe2)2

Alexandria ALEX

Alex-ID: agm002242526 · Space group: I222 (#23)

Alexandria Database API

Basic Information

Formula
BaSi(AuSe2)2
Alex-ID
agm002242526
Elements
4
Sites
8
Space group
I222 (#23)
Crystal system
orthorhombic
Volume
228.11
ų
Cell a
6.7346
Å
Cell b
6.7345
Å
Cell c
6.7344
Å
α angle
102.45
°
β angle
105.94
°
γ angle
120.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSi(AuSe2)2
Si
1.00 · 12.5%
Au
2.00 · 25.0%
Ba
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-0.7449
eV/atom
Corrected total energy
-33.8220
eV
Raw total energy
-33.8220
eV

Electronic Structure

Indirect band gap
0.8971
eV
Direct band gap
1.3800
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_10_spg23

Decomposition

Ba2SiSe4 SiSe2 Au AuSe

Computed at

2018-07-05 16:53:22

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: agm002242526).

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 agm002242526
data_agm002242526
_cell_length_a     6.73460
_cell_length_b     6.73447
_cell_length_c     6.73437
_cell_angle_alpha  102.44842
_cell_angle_beta   105.93610
_cell_angle_gamma  120.65783
_cell_volume       228.10978
_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
  Si1 Si 0.99998 0.49999 0.49999 1.00000
  Au1 Au 0.50001 0.82429 0.32428 1.00000
  Au2 Au 0.50000 0.17572 0.67572 1.00000
  Ba1 Ba 0.00000 0.00001 1.00000 1.00000
  Se1 Se 0.97896 0.46972 0.83190 1.00000
  Se2 Se 0.02103 0.85293 0.49075 1.00000
  Se3 Se 0.36218 0.53028 0.50925 1.00000
  Se4 Se 0.63783 0.14707 0.16811 1.00000
Get direct link