Ba2Si(Sb2S5)2

Alexandria ALEX

Alex-ID: agm020050673 · Space group: P4_2/mbc (#135)

Alexandria Database API

Basic Information

Formula

Ba2Si(Sb2S5)2

Alex-ID

agm020050673

Elements

Sites

Space group

P4_2/mbc (#135)

Crystal system

tetragonal

Volume

1,848.11

Å³

Cell a

11.6372

Cell b

11.6372

Cell c

13.6468

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba2Si(Sb2S5)2

8.00 · 11.8%

4.00 · 5.9%

16.00 · 23.5%

40.00 · 58.8%

Energy & Stability

Energy above hull

0.0035

eV/atom

Formation energy

-1.2072

eV/atom

Corrected total energy

-350.2223

Raw total energy

-323.6838

Electronic Structure

Indirect band gap

1.5520

Direct band gap

1.5520

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4D10_26_spg135

Decomposition

Sb2S3 Ba2SiS4

Computed at

2024-12-23 20:18:05

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: agm020050673).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm020050673
data_agm020050673
_cell_length_a     11.63718
_cell_length_b     11.63718
_cell_length_c     13.64682
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1848.10557
_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 0.26777 0.76777 0.75000 1.00000
  Ba2 Ba 0.76777 0.73223 0.25000 1.00000
  Ba3 Ba 0.23223 0.26777 0.75000 1.00000
  Ba4 Ba 0.26777 0.76777 0.25000 1.00000
  Ba5 Ba 0.76777 0.73223 0.75000 1.00000
  Ba6 Ba 0.23223 0.26777 0.25000 1.00000
  Ba7 Ba 0.73223 0.23223 0.25000 1.00000
  Ba8 Ba 0.73223 0.23223 0.75000 1.00000
  Si1 Si 0.00000 0.00000 0.75000 1.00000
  Si2 Si 0.00000 0.00000 0.25000 1.00000
  Si3 Si 0.50000 0.50000 0.75000 1.00000
  Si4 Si 0.50000 0.50000 0.25000 1.00000
  Sb1 Sb 0.59145 0.86851 0.50000 1.00000
  Sb2 Sb 0.86851 0.40855 0.00000 1.00000
  Sb3 Sb 0.90855 0.36851 0.50000 1.00000
  Sb4 Sb 0.36851 0.09145 0.00000 1.00000
  Sb5 Sb 0.40855 0.13149 0.50000 1.00000
  Sb6 Sb 0.13149 0.59145 0.00000 1.00000
  Sb7 Sb 0.09145 0.63149 0.50000 1.00000
  Sb8 Sb 0.63149 0.90855 0.00000 1.00000
  Sb9 Sb 0.65158 0.53654 0.50000 1.00000
  Sb10 Sb 0.53654 0.34842 0.00000 1.00000
  Sb11 Sb 0.84842 0.03654 0.50000 1.00000
  Sb12 Sb 0.03654 0.15158 0.00000 1.00000
  Sb13 Sb 0.34842 0.46346 0.50000 1.00000
  Sb14 Sb 0.46346 0.65158 0.00000 1.00000
  Sb15 Sb 0.15158 0.96346 0.50000 1.00000
  Sb16 Sb 0.96346 0.84842 0.00000 1.00000
  S1 S 0.75360 0.72570 0.50000 1.00000
  S2 S 0.72570 0.24640 0.00000 1.00000
  S3 S 0.74640 0.22570 0.50000 1.00000
  S4 S 0.22570 0.25360 0.00000 1.00000
  S5 S 0.24640 0.27430 0.50000 1.00000
  S6 S 0.27430 0.75360 0.00000 1.00000
  S7 S 0.25360 0.77430 0.50000 1.00000
  S8 S 0.77430 0.74640 0.00000 1.00000
  S9 S 0.85503 0.97710 0.84485 1.00000
  S10 S 0.97710 0.14497 0.34485 1.00000
  S11 S 0.64497 0.47710 0.84485 1.00000
  S12 S 0.47710 0.35503 0.34485 1.00000
  S13 S 0.85503 0.97710 0.15515 1.00000
  S14 S 0.97710 0.14497 0.65515 1.00000
  S15 S 0.64497 0.47710 0.15515 1.00000
  S16 S 0.47710 0.35503 0.65515 1.00000
  S17 S 0.14497 0.02290 0.15515 1.00000
  S18 S 0.02290 0.85503 0.65515 1.00000
  S19 S 0.35503 0.52290 0.15515 1.00000
  S20 S 0.52290 0.64497 0.65515 1.00000
  S21 S 0.14497 0.02290 0.84485 1.00000
  S22 S 0.02290 0.85503 0.34485 1.00000
  S23 S 0.35503 0.52290 0.84485 1.00000
  S24 S 0.52290 0.64497 0.34485 1.00000
  S25 S 0.68699 0.97467 0.63304 1.00000
  S26 S 0.97467 0.31301 0.13304 1.00000
  S27 S 0.81301 0.47467 0.63304 1.00000
  S28 S 0.47467 0.18699 0.13304 1.00000
  S29 S 0.68699 0.97467 0.36696 1.00000
  S30 S 0.97467 0.31301 0.86696 1.00000
  S31 S 0.81301 0.47467 0.36696 1.00000
  S32 S 0.47467 0.18699 0.86696 1.00000
  S33 S 0.31301 0.02533 0.36696 1.00000
  S34 S 0.02533 0.68699 0.86696 1.00000
  S35 S 0.18699 0.52533 0.36696 1.00000
  S36 S 0.52533 0.81301 0.86696 1.00000
  S37 S 0.31301 0.02533 0.63304 1.00000
  S38 S 0.02533 0.68699 0.13304 1.00000
  S39 S 0.18699 0.52533 0.63304 1.00000
  S40 S 0.52533 0.81301 0.13304 1.00000

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