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Th4OsPt2Se

Alexandria ALEX

Alex-ID: agm004854497 · Space group: P2/m (#10)

Basic Information

Formula
Th4OsPt2Se
Alex-ID
agm004854497
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
211.41
ų
Cell a
4.1662
Å
Cell b
7.2465
Å
Cell c
7.3747
Å
α angle
71.72
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4OsPt2Se
Th
4.00 · 50.0%
Os
1.00 · 12.5%
Pt
2.00 · 25.0%
Se
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0774
eV/atom
Formation energy
-1.0292
eV/atom
Corrected total energy
-64.8198
eV
Raw total energy
-64.8198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
6.5618
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Th4OsPt3 Th2OsPt Th8OsPt3Se4

Computed at

2022-07-20 19:21:20.921061

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: agm004854497).

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 agm004854497
data_agm004854497
_cell_length_a     4.16621
_cell_length_b     7.24654
_cell_length_c     7.37469
_cell_angle_alpha  71.72306
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99969
_cell_volume       211.41419
_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 0.00000 0.74551 0.76677 1.00000
  Th2 Th 1.00000 0.25449 0.23323 1.00000
  Th3 Th 0.50000 0.74951 0.23107 1.00000
  Th4 Th 0.50000 0.25050 0.76893 1.00000
  Os1 Os 0.50000 0.50000 1.00000 1.00000
  Pt1 Pt 0.00000 0.00000 1.00000 1.00000
  Pt2 Pt 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.00000 0.49999 0.50000 1.00000
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