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Os2Pb

Alexandria ALEX

Alex-ID: agm005444359 · Space group: C2/m (#12)

Basic Information

Formula
Os2Pb
Alex-ID
agm005444359
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
129.02
ų
Cell a
5.0210
Å
Cell b
5.0210
Å
Cell c
9.5935
Å
α angle
76.64
°
β angle
76.64
°
γ angle
33.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Os2Pb
Os
4.00 · 66.7%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.6243
eV/atom
Formation energy
0.6243
eV/atom
Corrected total energy
-48.5901
eV
Raw total energy
-48.5901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0799
eV
DOS at Fermi level
3.6179
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2542_spg12

Decomposition

Pb Os

Computed at

2023-03-21 17:06:30.842777

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: agm005444359).

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 agm005444359
data_agm005444359
_cell_length_a     5.02100
_cell_length_b     5.02100
_cell_length_c     9.59348
_cell_angle_alpha  76.63777
_cell_angle_beta   76.63777
_cell_angle_gamma  33.34612
_cell_volume       129.01993
_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 0.67797 0.67797 0.92158 1.00000
  Os2 Os 0.02967 0.02967 0.13422 1.00000
  Os3 Os 0.97033 0.97033 0.86578 1.00000
  Os4 Os 0.32203 0.32203 0.07842 1.00000
  Pb1 Pb 0.34600 0.34600 0.64953 1.00000
  Pb2 Pb 0.65400 0.65400 0.35047 1.00000
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