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Th6PaSn8

Alexandria ALEX

Alex-ID: agm072881071 · Space group: R-3 (#148)

Basic Information

Formula
Th6PaSn8
Alex-ID
agm072881071
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
458.39
ų
Cell a
8.2027
Å
Cell b
8.2027
Å
Cell c
8.2027
Å
α angle
68.25
°
β angle
68.25
°
γ angle
68.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6PaSn8
Th
6.00 · 40.0%
Pa
1.00 · 6.7%
Sn
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1972
eV/atom
Formation energy
-0.3358
eV/atom
Corrected total energy
-91.0934
eV
Raw total energy
-91.0934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.1893
Total magnetisation
0.0406
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Th3PaSn5 Th5Sn4 ThSn2

Computed at

2024-10-07 08:27:05.813826

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: agm072881071).

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 agm072881071
data_agm072881071
_cell_length_a     8.20268
_cell_length_b     8.20268
_cell_length_c     8.20268
_cell_angle_alpha  68.24959
_cell_angle_beta   68.24959
_cell_angle_gamma  68.24959
_cell_volume       458.38960
_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 0.16120 0.65656 0.40936 1.00000
  Th2 Th 0.40936 0.16120 0.65656 1.00000
  Th3 Th 0.65656 0.40936 0.16120 1.00000
  Th4 Th 0.83880 0.34344 0.59064 1.00000
  Th5 Th 0.59064 0.83880 0.34344 1.00000
  Th6 Th 0.34344 0.59064 0.83880 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.28595 0.28595 0.28595 1.00000
  Sn2 Sn 0.71405 0.71405 0.71405 1.00000
  Sn3 Sn 0.84441 0.04051 0.40650 1.00000
  Sn4 Sn 0.40650 0.84441 0.04051 1.00000
  Sn5 Sn 0.04051 0.40650 0.84441 1.00000
  Sn6 Sn 0.15559 0.95949 0.59350 1.00000
  Sn7 Sn 0.59350 0.15559 0.95949 1.00000
  Sn8 Sn 0.95949 0.59350 0.15559 1.00000
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