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Nd5OsPb2

Alexandria ALEX

Alex-ID: agm017553641 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Nd5OsPb2
Alex-ID
agm017553641
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
493.91
ų
Cell a
4.7130
Å
Cell b
8.3024
Å
Cell c
12.6226
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5OsPb2
Nd
10.00 · 62.5%
Os
2.00 · 12.5%
Pb
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0256
eV/atom
Formation energy
-0.4061
eV/atom
Corrected total energy
-91.5143
eV
Raw total energy
-91.5143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.6017
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C5_20_spg55

Decomposition

Nd5OsPb2

Computed at

2024-11-15 10:16:04.719198

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: agm017553641).

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 agm017553641
data_agm017553641
_cell_length_a     4.71305
_cell_length_b     8.30237
_cell_length_c     12.62257
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       493.91420
_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
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.00000 1.00000
  Nd3 Nd 0.00000 0.86606 0.20000 1.00000
  Nd4 Nd 0.00000 0.13394 0.80000 1.00000
  Nd5 Nd 0.00000 0.63394 0.70000 1.00000
  Nd6 Nd 0.00000 0.36606 0.30000 1.00000
  Nd7 Nd 0.50000 0.68577 0.43465 1.00000
  Nd8 Nd 0.50000 0.31423 0.56535 1.00000
  Nd9 Nd 0.50000 0.81423 0.93465 1.00000
  Nd10 Nd 0.50000 0.18577 0.06535 1.00000
  Os1 Os 0.00000 0.50000 0.50000 1.00000
  Os2 Os 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.50000 0.57816 0.17243 1.00000
  Pb2 Pb 0.50000 0.42184 0.82757 1.00000
  Pb3 Pb 0.50000 0.92184 0.67243 1.00000
  Pb4 Pb 0.50000 0.07816 0.32757 1.00000
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