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Th4Si2Br3

Alexandria ALEX

Alex-ID: agm005692308 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Th4Si2Br3
Alex-ID
agm005692308
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
280.54
ų
Cell a
4.2485
Å
Cell b
4.2485
Å
Cell c
17.9476
Å
α angle
90.05
°
β angle
89.95
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4Si2Br3
Th
4.00 · 44.4%
Si
2.00 · 22.2%
Br
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0716
eV/atom
Formation energy
-1.0574
eV/atom
Corrected total energy
-55.0708
eV
Raw total energy
-55.0708
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2278
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Th2SiBr2 Th3Si2 Th

Computed at

2023-06-28 06:57:08.314085

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: agm005692308).

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 agm005692308
data_agm005692308
_cell_length_a     4.24847
_cell_length_b     4.24847
_cell_length_c     17.94759
_cell_angle_alpha  90.05132
_cell_angle_beta   89.94866
_cell_angle_gamma  119.99998
_cell_volume       280.54456
_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
  Th1 Th 0.33359 0.66641 0.88560 1.00000
  Th2 Th 0.99934 0.00066 0.28540 1.00000
  Th3 Th 0.00066 0.99934 0.71460 1.00000
  Th4 Th 0.66641 0.33359 0.11440 1.00000
  Si1 Si 0.66712 0.33288 0.80042 1.00000
  Si2 Si 0.33288 0.66712 0.19958 1.00000
  Br1 Br 0.66573 0.33427 0.39308 1.00000
  Br2 Br 0.00000 0.00000 0.00000 1.00000
  Br3 Br 0.33427 0.66573 0.60692 1.00000
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