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Nd5Bi3Os

Alexandria ALEX

Alex-ID: agm072700295 · Space group: P1 (#1)

Basic Information

Formula
Nd5Bi3Os
Alex-ID
agm072700295
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
293.75
ų
Cell a
6.2285
Å
Cell b
6.3663
Å
Cell c
8.2788
Å
α angle
111.79
°
β angle
95.63
°
γ angle
101.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Bi3Os
Nd
5.00 · 55.6%
Bi
3.00 · 33.3%
Os
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2188
eV/atom
Formation energy
-0.4844
eV/atom
Corrected total energy
-51.0937
eV
Raw total energy
-51.0937
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0558
eV
DOS at Fermi level
7.2218
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1093_spg1

Decomposition

Nd5Bi2Os NdBi Os

Computed at

2024-09-24 15:32:34.115168

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: agm072700295).

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 agm072700295
data_agm072700295
_cell_length_a     6.22848
_cell_length_b     6.36633
_cell_length_c     8.27877
_cell_angle_alpha  111.78936
_cell_angle_beta   95.63082
_cell_angle_gamma  101.19933
_cell_volume       293.74944
_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 0.39364 0.08114 0.94892 1.00000
  Nd2 Nd 0.68684 0.85990 0.28733 1.00000
  Nd3 Nd 0.24239 0.08856 0.53621 1.00000
  Nd4 Nd 0.82858 0.63946 0.82600 1.00000
  Nd5 Nd 0.03887 0.39387 0.19763 1.00000
  Bi1 Bi 0.79880 0.08254 0.73678 1.00000
  Bi2 Bi 0.56794 0.37783 0.36643 1.00000
  Bi3 Bi 0.32878 0.56390 0.92121 1.00000
  Os1 Os 0.11416 0.91280 0.17949 1.00000
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