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Pm6TlOs2

Alexandria ALEX

Alex-ID: agm005704659 · Space group: Immm (#71)

Basic Information

Formula
Pm6TlOs2
Alex-ID
agm005704659
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
511.36
ų
Cell a
8.7379
Å
Cell b
8.7379
Å
Cell c
8.7379
Å
α angle
105.33
°
β angle
110.45
°
γ angle
112.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6TlOs2
Pm
12.00 · 66.7%
Tl
2.00 · 11.1%
Os
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0173
eV/atom
Formation energy
-0.1930
eV/atom
Corrected total energy
-110.1333
eV
Raw total energy
-110.1333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
16.4491
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

Pm4TlOs Pm5Os2 PmOs2

Computed at

2023-07-09 04:59:05.336651

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: agm005704659).

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 agm005704659
data_agm005704659
_cell_length_a     8.73789
_cell_length_b     8.73789
_cell_length_c     8.73789
_cell_angle_alpha  105.32793
_cell_angle_beta   110.45317
_cell_angle_gamma  112.71919
_cell_volume       511.35673
_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
  Pm1 Pm 0.53412 0.71911 0.81501 1.00000
  Pm2 Pm 0.46588 0.28088 0.18499 1.00000
  Pm3 Pm 0.09589 0.28089 0.81501 1.00000
  Pm4 Pm 0.90411 0.71912 0.18499 1.00000
  Pm5 Pm 0.79091 0.76069 0.55159 1.00000
  Pm6 Pm 0.20909 0.23931 0.44841 1.00000
  Pm7 Pm 0.20909 0.76069 0.96978 1.00000
  Pm8 Pm 0.79091 0.23931 0.03022 1.00000
  Pm9 Pm 0.68798 0.35855 0.67057 1.00000
  Pm10 Pm 0.31202 0.64145 0.32943 1.00000
  Pm11 Pm 0.31202 0.98259 0.67057 1.00000
  Pm12 Pm 0.68798 0.01741 0.32943 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.38310 0.88310 1.00000
  Os2 Os 0.50000 0.61690 0.11690 1.00000
  Os3 Os 0.66642 0.00000 0.66642 1.00000
  Os4 Os 0.33358 1.00000 0.33358 1.00000
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