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Nd3HoAu3

Alexandria ALEX

Alex-ID: agm003545288 · Space group: C2/m (#12)

Basic Information

Formula
Nd3HoAu3
Alex-ID
agm003545288
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
392.99
ų
Cell a
7.3285
Å
Cell b
7.3285
Å
Cell c
7.3676
Å
α angle
91.05
°
β angle
91.05
°
γ angle
96.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3HoAu3
Nd
6.00 · 42.9%
Ho
2.00 · 14.3%
Au
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1205
eV/atom
Formation energy
-0.5991
eV/atom
Corrected total energy
-65.8422
eV
Raw total energy
-65.8422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
10.7956
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_288_spg12

Decomposition

Nd2Au HoAu NdAu

Computed at

2022-04-03 04:33:08.455582

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: agm003545288).

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 agm003545288
data_agm003545288
_cell_length_a     7.32853
_cell_length_b     7.32853
_cell_length_c     7.36761
_cell_angle_alpha  91.04581
_cell_angle_beta   91.04581
_cell_angle_gamma  96.51725
_cell_volume       392.98994
_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 0.65335 0.65335 0.37781 1.00000
  Nd2 Nd 0.17748 0.82252 0.50000 1.00000
  Nd3 Nd 0.82252 0.17748 0.50000 1.00000
  Nd4 Nd 0.25962 0.74038 0.00000 1.00000
  Nd5 Nd 0.74038 0.25962 0.00000 1.00000
  Nd6 Nd 0.34665 0.34665 0.62219 1.00000
  Ho1 Ho 0.74651 0.74651 0.87854 1.00000
  Ho2 Ho 0.25349 0.25349 0.12146 1.00000
  Au1 Au 0.93566 0.93566 0.18498 1.00000
  Au2 Au 0.97751 0.50353 0.72241 1.00000
  Au3 Au 0.50353 0.97751 0.72241 1.00000
  Au4 Au 0.02249 0.49647 0.27759 1.00000
  Au5 Au 0.49647 0.02249 0.27759 1.00000
  Au6 Au 0.06434 0.06434 0.81502 1.00000
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