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Th8Si3As4P

Alexandria ALEX

Alex-ID: agm058035898 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Th8Si3As4P
Alex-ID
agm058035898
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
433.83
ų
Cell a
8.5091
Å
Cell b
8.5091
Å
Cell c
8.5091
Å
α angle
59.82
°
β angle
59.82
°
γ angle
59.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th8Si3As4P
Th
8.00 · 50.0%
Si
3.00 · 18.8%
As
4.00 · 25.0%
P
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-1.1450
eV/atom
Corrected total energy
-117.9758
eV
Raw total energy
-117.9758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6333
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Th4SiAs3 Th5AsP4 ThSi

Computed at

2025-01-25 04:37:46

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: agm058035898).

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 agm058035898
data_agm058035898
_cell_length_a     8.50910
_cell_length_b     8.50910
_cell_length_c     8.50910
_cell_angle_alpha  59.81655
_cell_angle_beta   59.81655
_cell_angle_gamma  59.81655
_cell_volume       433.83379
_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 0.74853 0.24666 0.24666 1.00000
  Th2 Th 0.24666 0.74853 0.24666 1.00000
  Th3 Th 0.25219 0.25219 0.25219 1.00000
  Th4 Th 0.24666 0.24666 0.74853 1.00000
  Th5 Th 0.75334 0.75334 0.25147 1.00000
  Th6 Th 0.74781 0.74781 0.74781 1.00000
  Th7 Th 0.75334 0.25147 0.75334 1.00000
  Th8 Th 0.25147 0.75334 0.75334 1.00000
  Si1 Si 0.50000 0.00000 0.50000 1.00000
  Si2 Si 0.00000 0.50000 0.50000 1.00000
  Si3 Si 0.50000 0.50000 0.00000 1.00000
  As1 As 0.50000 0.50000 0.50000 1.00000
  As2 As 0.00000 0.00000 0.50000 1.00000
  As3 As 0.00000 0.50000 0.00000 1.00000
  As4 As 0.50000 0.00000 0.00000 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
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