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Os4Pb3

Alexandria ALEX

Alex-ID: agm005488285 · Space group: I4/mmm (#139)

Basic Information

Formula
Os4Pb3
Alex-ID
agm005488285
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
143.88
ų
Cell a
16.3099
Å
Cell b
16.3099
Å
Cell c
16.3099
Å
α angle
169.51
°
β angle
169.51
°
γ angle
14.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Os4Pb3
Os
4.00 · 57.1%
Pb
3.00 · 42.9%

Energy & Stability

Energy above hull
0.6021
eV/atom
Formation energy
0.6021
eV/atom
Corrected total energy
-51.8290
eV
Raw total energy
-51.8290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
4.9630
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_17_spg139

Decomposition

Pb Os

Computed at

2023-03-19 12:40:17.958604

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: agm005488285).

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 agm005488285
data_agm005488285
_cell_length_a     16.30985
_cell_length_b     16.30985
_cell_length_c     16.30985
_cell_angle_alpha  169.50731
_cell_angle_beta   169.50731
_cell_angle_gamma  14.85979
_cell_volume       143.88079
_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
  Os1 Os 0.87943 0.87943 0.00000 1.00000
  Os2 Os 0.12057 0.12057 0.00000 1.00000
  Os3 Os 0.57369 0.57369 0.00000 1.00000
  Os4 Os 0.42631 0.42631 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.69177 0.69177 0.00000 1.00000
  Pb3 Pb 0.30823 0.30823 0.00000 1.00000
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