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Pa5TlOs3

Alexandria ALEX

Alex-ID: agm072396941 · Space group: P6/mmm (#191)

Basic Information

Formula
Pa5TlOs3
Alex-ID
agm072396941
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
211.31
ų
Cell a
5.7634
Å
Cell b
5.7634
Å
Cell c
7.3457
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa5TlOs3
Pa
5.00 · 55.6%
Tl
1.00 · 11.1%
Os
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0785
eV/atom
Formation energy
-0.2260
eV/atom
Corrected total energy
-85.5832
eV
Raw total energy
-85.5832
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0738
eV
DOS at Fermi level
11.4106
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

Pa Tl PaOs

Computed at

2024-09-24 16:51:49.279903

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: agm072396941).

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 agm072396941
data_agm072396941
_cell_length_a     5.76341
_cell_length_b     5.76341
_cell_length_c     7.34568
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       211.31054
_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
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Pa2 Pa 0.66667 0.33333 0.80982 1.00000
  Pa3 Pa 0.33333 0.66667 0.19018 1.00000
  Pa4 Pa 0.33333 0.66667 0.80982 1.00000
  Pa5 Pa 0.66667 0.33333 0.19018 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  Os2 Os 0.50000 0.00000 0.50000 1.00000
  Os3 Os 0.00000 0.50000 0.50000 1.00000
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