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Nd(HoAu2)2

Alexandria ALEX

Alex-ID: agm015403103 · Space group: Immm (#71)

Basic Information

Formula
Nd(HoAu2)2
Alex-ID
agm015403103
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
168.08
ų
Cell a
10.3772
Å
Cell b
10.3772
Å
Cell c
10.3772
Å
α angle
159.17
°
β angle
154.95
°
γ angle
32.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(HoAu2)2
Nd
1.00 · 14.3%
Ho
2.00 · 28.6%
Au
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0202
eV/atom
Formation energy
-0.8373
eV/atom
Corrected total energy
-32.8999
eV
Raw total energy
-32.8999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0937
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1901_spg12

Decomposition

HoAu2 HoAu NdAu

Computed at

2025-05-07 08:47:16

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: agm015403103).

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 agm015403103
data_agm015403103
_cell_length_a     10.37720
_cell_length_b     10.37720
_cell_length_c     10.37720
_cell_angle_alpha  159.17188
_cell_angle_beta   154.95249
_cell_angle_gamma  32.79559
_cell_volume       168.08076
_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 0.00000 0.50000 0.50000 1.00000
  Ho1 Ho 0.31211 0.31211 0.00000 1.00000
  Ho2 Ho 0.68789 0.68789 0.00000 1.00000
  Au1 Au 0.15989 0.15989 0.00000 1.00000
  Au2 Au 0.84011 0.84011 0.00000 1.00000
  Au3 Au 0.56925 0.06925 0.50000 1.00000
  Au4 Au 0.43075 0.93075 0.50000 1.00000
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