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Nd6Os2Au

Alexandria ALEX

Alex-ID: agm005805824 · Space group: Immm (#71)

Basic Information

Formula
Nd6Os2Au
Alex-ID
agm005805824
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
502.81
ų
Cell a
8.6882
Å
Cell b
8.6882
Å
Cell c
8.6882
Å
α angle
105.26
°
β angle
111.97
°
γ angle
111.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Os2Au
Nd
12.00 · 66.7%
Os
4.00 · 22.2%
Au
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0476
eV/atom
Formation energy
-0.2238
eV/atom
Corrected total energy
-112.7715
eV
Raw total energy
-112.7715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
16.7116
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_160_spg71

Decomposition

NdOs2 Nd5OsAu2 Nd5Os2

Computed at

2023-07-08 20:54:03.788210

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: agm005805824).

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 agm005805824
data_agm005805824
_cell_length_a     8.68820
_cell_length_b     8.68820
_cell_length_c     8.68820
_cell_angle_alpha  105.25818
_cell_angle_beta   111.97308
_cell_angle_gamma  111.26365
_cell_volume       502.80735
_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 0.54303 0.72507 0.81796 1.00000
  Nd2 Nd 0.45697 0.27493 0.18204 1.00000
  Nd3 Nd 0.09289 0.27493 0.81796 1.00000
  Nd4 Nd 0.90711 0.72507 0.18204 1.00000
  Nd5 Nd 0.80352 0.75570 0.55922 1.00000
  Nd6 Nd 0.19648 0.24430 0.44078 1.00000
  Nd7 Nd 0.19648 0.75570 0.95218 1.00000
  Nd8 Nd 0.80352 0.24430 0.04782 1.00000
  Nd9 Nd 0.68457 0.35504 0.67047 1.00000
  Nd10 Nd 0.31543 0.64496 0.32953 1.00000
  Nd11 Nd 0.31543 0.98590 0.67047 1.00000
  Nd12 Nd 0.68457 0.01410 0.32953 1.00000
  Os1 Os 0.50000 0.38293 0.88293 1.00000
  Os2 Os 0.50000 0.61707 0.11707 1.00000
  Os3 Os 0.67432 1.00000 0.67432 1.00000
  Os4 Os 0.32568 0.00000 0.32568 1.00000
  Au1 Au 0.00000 0.50000 0.50000 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
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