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Nd8CuOsAu2

Alexandria ALEX

Alex-ID: agm013392913 · Space group: P1 (#1)

Basic Information

Formula
Nd8CuOsAu2
Alex-ID
agm013392913
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
351.77
ų
Cell a
6.6892
Å
Cell b
8.0415
Å
Cell c
7.8041
Å
α angle
118.75
°
β angle
107.06
°
γ angle
82.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8CuOsAu2
Nd
8.00 · 66.7%
Cu
1.00 · 8.3%
Os
1.00 · 8.3%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0415
eV/atom
Formation energy
-0.3003
eV/atom
Corrected total energy
-63.7273
eV
Raw total energy
-63.7273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0088
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_489_spg2

Decomposition

NdCu Nd5OsAu2 Nd

Computed at

2024-05-28 23:59:16.976488

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: agm013392913).

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 agm013392913
data_agm013392913
_cell_length_a     6.68924
_cell_length_b     8.04146
_cell_length_c     7.80410
_cell_angle_alpha  118.74726
_cell_angle_beta   107.06438
_cell_angle_gamma  82.93272
_cell_volume       351.76759
_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 0.22833 0.96559 0.46760 1.00000
  Nd2 Nd 0.71297 0.16660 0.44189 1.00000
  Nd3 Nd 0.87726 0.62744 0.95693 1.00000
  Nd4 Nd 0.87577 0.64203 0.46283 1.00000
  Nd5 Nd 0.32351 0.45441 0.22318 1.00000
  Nd6 Nd 0.23304 0.96534 0.95764 1.00000
  Nd7 Nd 0.71320 0.15465 0.92202 1.00000
  Nd8 Nd 0.31690 0.45566 0.73909 1.00000
  Cu1 Cu 0.05566 0.23317 0.30099 1.00000
  Os1 Os 0.05258 0.23770 0.80650 1.00000
  Au1 Au 0.52752 0.74533 0.17857 1.00000
  Au2 Au 0.52056 0.73440 0.66858 1.00000
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