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Th6Pt8Se

Alexandria ALEX

Alex-ID: agm072908644 · Space group: C2/m (#12)

Basic Information

Formula
Th6Pt8Se
Alex-ID
agm072908644
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
359.85
ų
Cell a
8.9997
Å
Cell b
6.4570
Å
Cell c
9.4820
Å
α angle
125.84
°
β angle
118.83
°
γ angle
89.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6Pt8Se
Th
6.00 · 40.0%
Pt
8.00 · 53.3%
Se
1.00 · 6.7%

Energy & Stability

Energy above hull
0.2631
eV/atom
Formation energy
-1.0079
eV/atom
Corrected total energy
-111.8473
eV
Raw total energy
-111.8473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0294
eV
DOS at Fermi level
10.5631
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_261_spg2

Decomposition

Th3Pt5 Th7Se12 ThPt

Computed at

2024-10-11 15:59:20.409627

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: agm072908644).

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 agm072908644
data_agm072908644
_cell_length_a     8.99971
_cell_length_b     6.45701
_cell_length_c     9.48202
_cell_angle_alpha  125.83951
_cell_angle_beta   118.83018
_cell_angle_gamma  89.80961
_cell_volume       359.85043
_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 0.91541 0.08113 0.29976 1.00000
  Th2 Th 0.40341 0.53295 0.80075 1.00000
  Th3 Th 0.61646 0.92264 0.70048 1.00000
  Th4 Th 0.08459 0.91887 0.70024 1.00000
  Th5 Th 0.59659 0.46705 0.19925 1.00000
  Th6 Th 0.38354 0.07736 0.29952 1.00000
  Pt1 Pt 0.27542 0.49420 0.16789 1.00000
  Pt2 Pt 0.72458 0.50580 0.83211 1.00000
  Pt3 Pt 0.88511 0.49577 0.16678 1.00000
  Pt4 Pt 0.77428 0.48117 0.54630 1.00000
  Pt5 Pt 0.23212 0.94732 0.46619 1.00000
  Pt6 Pt 0.11489 0.50423 0.83322 1.00000
  Pt7 Pt 0.22572 0.51883 0.45370 1.00000
  Pt8 Pt 0.76788 0.05268 0.53381 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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