Navigation

HEAS Data Platform · Materials Science Database

NdNiAu

Alexandria ALEX

Alex-ID: agm005604281 · Space group: P2_1/c (#14)

Basic Information

Formula
NdNiAu
Alex-ID
agm005604281
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
244.24
ų
Cell a
5.4942
Å
Cell b
6.2517
Å
Cell c
7.6489
Å
α angle
111.62
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdNiAu
Nd
4.00 · 33.3%
Ni
4.00 · 33.3%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0534
eV/atom
Formation energy
-0.5468
eV/atom
Corrected total energy
-61.8964
eV
Raw total energy
-61.8964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0498
eV
DOS at Fermi level
8.0877
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9015_spg14

Decomposition

NdNi2Au NdAu

Computed at

2023-06-17 22:50:23.700696

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: agm005604281).

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 agm005604281
data_agm005604281
_cell_length_a     5.49421
_cell_length_b     6.25172
_cell_length_c     7.64886
_cell_angle_alpha  111.61985
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       244.24219
_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 0.88423 0.30730 0.12477 1.00000
  Nd2 Nd 0.38423 0.69270 0.37523 1.00000
  Nd3 Nd 0.11577 0.69270 0.87523 1.00000
  Nd4 Nd 0.61577 0.30730 0.62477 1.00000
  Ni1 Ni 0.11730 0.33225 0.47879 1.00000
  Ni2 Ni 0.61730 0.66775 0.02121 1.00000
  Ni3 Ni 0.88270 0.66775 0.52121 1.00000
  Ni4 Ni 0.38270 0.33225 0.97879 1.00000
  Au1 Au 0.90401 0.90592 0.29607 1.00000
  Au2 Au 0.40401 0.09408 0.20393 1.00000
  Au3 Au 0.09599 0.09408 0.70393 1.00000
  Au4 Au 0.59599 0.90592 0.79607 1.00000
Get direct link