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Na2OsPb

Alexandria ALEX

Alex-ID: agm002863385 · Space group: I-42d (#122)

Basic Information

Formula
Na2OsPb
Alex-ID
agm002863385
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
193.78
ų
Cell a
8.4842
Å
Cell b
8.4842
Å
Cell c
6.5756
Å
α angle
49.82
°
β angle
49.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2OsPb
Pb
2.00 · 25.0%
Na
4.00 · 50.0%
Os
2.00 · 25.0%

Energy & Stability

Energy above hull
1.0280
eV/atom
Formation energy
0.9085
eV/atom
Corrected total energy
-27.8842
eV
Raw total energy
-27.8842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.7169
Total magnetisation
0.3309
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Na5Pb2 Os NaPb

Computed at

2016-12-31 10:16:21

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: agm002863385).

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 agm002863385
data_agm002863385
_cell_length_a     8.48419
_cell_length_b     8.48419
_cell_length_c     6.57556
_cell_angle_alpha  49.82454
_cell_angle_beta   49.82454
_cell_angle_gamma  90.00000
_cell_volume       193.77938
_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
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.75000 0.25000 0.50000 1.00000
  Na1 Na 0.59619 0.12500 0.25000 1.00000
  Na2 Na 0.15381 0.62500 0.25000 1.00000
  Na3 Na 0.37500 0.40381 0.75000 1.00000
  Na4 Na 0.87500 0.84619 0.75000 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
  Os2 Os 0.25000 0.75000 0.50000 1.00000
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