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NbOs3Pb

Alexandria ALEX

Alex-ID: agm002551663 · Space group: Pm-3m (#221)

Basic Information

Formula
NbOs3Pb
Alex-ID
agm002551663
Elements
3
Sites
5
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
112.67
ų
Cell a
4.8298
Å
Cell b
4.8298
Å
Cell c
4.8298
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbOs3Pb
Pb
1.00 · 20.0%
Nb
1.00 · 20.0%
Os
3.00 · 60.0%

Energy & Stability

Energy above hull
3.0607
eV/atom
Formation energy
2.9754
eV/atom
Corrected total energy
-32.5904
eV
Raw total energy
-32.5904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5918
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

ABC3_0_spg221

Decomposition

Nb3Os2 Os Pb

Computed at

2015-12-17 15:50:33

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: agm002551663).

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 agm002551663
data_agm002551663
_cell_length_a     4.82982
_cell_length_b     4.82982
_cell_length_c     4.82982
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       112.66620
_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
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Os1 Os 0.00000 0.50000 0.00000 1.00000
  Os2 Os 0.00000 0.00000 0.50000 1.00000
  Os3 Os 0.50000 0.00000 0.00000 1.00000
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