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Ba4Te2SI

Alexandria ALEX

Alex-ID: agm078097013 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ba4Te2SI
Alex-ID
agm078097013
Elements
4
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
330.85
ų
Cell a
8.4968
Å
Cell b
8.4968
Å
Cell c
4.8395
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Te2SI
Ba
4.00 · 50.0%
Te
2.00 · 25.0%
S
1.00 · 12.5%
I
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-1.8451
eV/atom
Corrected total energy
-34.4130
eV
Raw total energy
-33.7495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9986
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_222_spg10

Decomposition

Ba2SI Ba6Te5I BaS

Computed at

2025-07-01 09:57:24

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: agm078097013).

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 agm078097013
data_agm078097013
_cell_length_a     8.49680
_cell_length_b     8.49680
_cell_length_c     4.83953
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.75148
_cell_volume       330.84760
_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 0.76496 0.23504 0.50000 1.00000
  Ba2 Ba 0.23504 0.76496 0.50000 1.00000
  Ba3 Ba 0.21936 0.21936 0.00000 1.00000
  Ba4 Ba 0.78064 0.78064 0.00000 1.00000
  Te1 Te 0.00000 0.50000 0.00000 1.00000
  Te2 Te 0.50000 0.00000 0.00000 1.00000
  S1 S 0.00000 0.00000 0.50000 1.00000
  I1 I 0.50000 0.50000 0.50000 1.00000
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