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Th6SiAs4

Alexandria ALEX

Alex-ID: agm006057331 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
Th6SiAs4
Alex-ID
agm006057331
Elements
3
Sites
22
Space group
R-3c (#167)
Crystal system
trigonal
Volume
600.49
ų
Cell a
8.4370
Å
Cell b
8.4370
Å
Cell c
8.4370
Å
α angle
90.58
°
β angle
90.58
°
γ angle
89.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6SiAs4
Th
12.00 · 54.5%
Si
2.00 · 9.1%
As
8.00 · 36.4%

Energy & Stability

Energy above hull
0.3254
eV/atom
Formation energy
-0.8361
eV/atom
Corrected total energy
-155.5046
eV
Raw total energy
-155.5046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.7983
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C6_35_spg167

Decomposition

Th3Si2 Th ThAs

Computed at

2023-10-08 16:39:31

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: agm006057331).

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 agm006057331
data_agm006057331
_cell_length_a     8.43703
_cell_length_b     8.43703
_cell_length_c     8.43703
_cell_angle_alpha  90.58283
_cell_angle_beta   90.58283
_cell_angle_gamma  89.41718
_cell_volume       600.48542
_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 0.68622 0.05424 0.08062 1.00000
  Th2 Th 0.08062 0.31378 0.05424 1.00000
  Th3 Th 0.58062 0.44576 0.18622 1.00000
  Th4 Th 0.94576 0.08062 0.68622 1.00000
  Th5 Th 0.55424 0.18622 0.58062 1.00000
  Th6 Th 0.18622 0.41938 0.44576 1.00000
  Th7 Th 0.81378 0.58062 0.55424 1.00000
  Th8 Th 0.44576 0.81378 0.41938 1.00000
  Th9 Th 0.05424 0.91938 0.31378 1.00000
  Th10 Th 0.41938 0.55424 0.81378 1.00000
  Th11 Th 0.91938 0.68622 0.94576 1.00000
  Th12 Th 0.31378 0.94576 0.91938 1.00000
  Si1 Si 0.50000 0.50000 0.50000 1.00000
  Si2 Si 0.00000 0.00000 0.00000 1.00000
  As1 As 0.36157 0.13843 0.25000 1.00000
  As2 As 0.86157 0.25000 0.36157 1.00000
  As3 As 0.25000 0.63843 0.13843 1.00000
  As4 As 0.25000 0.25000 0.75000 1.00000
  As5 As 0.75000 0.75000 0.25000 1.00000
  As6 As 0.75000 0.36157 0.86157 1.00000
  As7 As 0.13843 0.75000 0.63843 1.00000
  As8 As 0.63843 0.86157 0.75000 1.00000
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