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Nd8OsPb2

Alexandria ALEX

Alex-ID: agm003533656 · Space group: C2/m (#12)

Basic Information

Formula
Nd8OsPb2
Alex-ID
agm003533656
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
345.36
ų
Cell a
5.2211
Å
Cell b
6.9812
Å
Cell c
10.2875
Å
α angle
107.19
°
β angle
104.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8OsPb2
Nd
8.00 · 72.7%
Os
1.00 · 9.1%
Pb
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0861
eV/atom
Formation energy
-0.2278
eV/atom
Corrected total energy
-59.3318
eV
Raw total energy
-59.3318
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0426
eV
DOS at Fermi level
10.2375
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C8_277_spg12

Decomposition

Nd5OsPb2 Nd

Computed at

2022-03-16 01:26:43.643970

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: agm003533656).

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 agm003533656
data_agm003533656
_cell_length_a     5.22107
_cell_length_b     6.98124
_cell_length_c     10.28752
_cell_angle_alpha  107.18814
_cell_angle_beta   104.69997
_cell_angle_gamma  90.00000
_cell_volume       345.35999
_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 0.41196 0.55047 0.82392 1.00000
  Nd2 Nd 0.64415 0.99161 0.28831 1.00000
  Nd3 Nd 0.78365 0.68243 0.56730 1.00000
  Nd4 Nd 0.98595 0.21244 0.97189 1.00000
  Nd5 Nd 0.21635 0.31757 0.43270 1.00000
  Nd6 Nd 0.35585 0.00839 0.71169 1.00000
  Nd7 Nd 0.58804 0.44953 0.17608 1.00000
  Nd8 Nd 0.01406 0.78756 0.02811 1.00000
  Os1 Os 0.50000 0.00000 0.00000 1.00000
  Pb1 Pb 0.82253 0.25712 0.64505 1.00000
  Pb2 Pb 0.17747 0.74288 0.35495 1.00000
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