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Th8OsPt6

Alexandria ALEX

Alex-ID: agm072965702 · Space group: R-3 (#148)

Basic Information

Formula
Th8OsPt6
Alex-ID
agm072965702
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
402.59
ų
Cell a
7.7673
Å
Cell b
7.7673
Å
Cell c
7.7673
Å
α angle
70.41
°
β angle
70.41
°
γ angle
70.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th8OsPt6
Th
8.00 · 53.3%
Os
1.00 · 6.7%
Pt
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1212
eV/atom
Formation energy
-0.9064
eV/atom
Corrected total energy
-120.7332
eV
Raw total energy
-120.7332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8109
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

Th4OsPt3 Th7Os3 ThPt

Computed at

2024-10-07 01:33:40.589059

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: agm072965702).

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 agm072965702
data_agm072965702
_cell_length_a     7.76726
_cell_length_b     7.76726
_cell_length_c     7.76726
_cell_angle_alpha  70.40827
_cell_angle_beta   70.40827
_cell_angle_gamma  70.40827
_cell_volume       402.58631
_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 0.67550 0.67550 0.67550 1.00000
  Th2 Th 0.32450 0.32450 0.32450 1.00000
  Th3 Th 0.17492 0.65436 0.88358 1.00000
  Th4 Th 0.65436 0.88358 0.17492 1.00000
  Th5 Th 0.88358 0.17492 0.65436 1.00000
  Th6 Th 0.82508 0.34564 0.11642 1.00000
  Th7 Th 0.34564 0.11642 0.82508 1.00000
  Th8 Th 0.11642 0.82508 0.34564 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.93308 0.53416 0.32182 1.00000
  Pt2 Pt 0.53416 0.32182 0.93308 1.00000
  Pt3 Pt 0.32182 0.93308 0.53416 1.00000
  Pt4 Pt 0.06692 0.46584 0.67818 1.00000
  Pt5 Pt 0.46584 0.67818 0.06692 1.00000
  Pt6 Pt 0.67818 0.06692 0.46584 1.00000
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