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Ba2ThSi4

Alexandria ALEX

Alex-ID: agm041459632 · Space group: Immm (#71)

Basic Information

Formula
Ba2ThSi4
Alex-ID
agm041459632
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
211.73
ų
Cell a
12.1706
Å
Cell b
12.1706
Å
Cell c
4.0930
Å
α angle
80.45
°
β angle
99.55
°
γ angle
159.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2ThSi4
Ba
2.00 · 28.6%
Th
1.00 · 14.3%
Si
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0350
eV/atom
Formation energy
-0.4721
eV/atom
Corrected total energy
-36.2648
eV
Raw total energy
-36.2648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0930
eV
DOS at Fermi level
3.9969
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C4_169_spg71

Decomposition

Ba3Si4 Th3Si5 BaSi

Computed at

2025-04-19 05:23:48

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: agm041459632).

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 agm041459632
data_agm041459632
_cell_length_a     12.17064
_cell_length_b     12.17064
_cell_length_c     4.09299
_cell_angle_alpha  80.44639
_cell_angle_beta   99.55361
_cell_angle_gamma  159.24918
_cell_volume       211.72545
_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 0.84172 0.15828 0.84387 1.00000
  Ba2 Ba 0.15828 0.84172 0.15613 1.00000
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  Si1 Si 0.60008 0.39992 0.59872 1.00000
  Si2 Si 0.39992 0.60008 0.40128 1.00000
  Si3 Si 0.54975 0.45025 0.04906 1.00000
  Si4 Si 0.45025 0.54975 0.95094 1.00000
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