Navigation

HEAS Data Platform · Materials Science Database

NdH7Au4

Alexandria ALEX

Alex-ID: agm007336173 · Space group: P1 (#1)

Basic Information

Formula
NdH7Au4
Alex-ID
agm007336173
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
151.00
ų
Cell a
5.0284
Å
Cell b
5.0394
Å
Cell c
7.3320
Å
α angle
72.78
°
β angle
72.95
°
γ angle
59.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdH7Au4
Nd
1.00 · 8.3%
H
7.00 · 58.3%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1578
eV/atom
Formation energy
-0.0990
eV/atom
Corrected total energy
-41.7477
eV
Raw total energy
-41.7477
eV

Electronic Structure

Indirect band gap
0.0354
eV
Direct band gap
0.7568
eV
DOS at Fermi level
0.4917
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_99_spg12

Decomposition

H6Au NdH3 Nd14Au51

Computed at

2025-05-27 06:05:45

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: agm007336173).

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 agm007336173
data_agm007336173
_cell_length_a     5.02840
_cell_length_b     5.03941
_cell_length_c     7.33196
_cell_angle_alpha  72.78000
_cell_angle_beta   72.95117
_cell_angle_gamma  59.78811
_cell_volume       151.00090
_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 0.99952 0.00485 0.99776 1.00000
  H1 H 0.78756 0.09427 0.68256 1.00000
  H2 H 0.19937 0.92256 0.31718 1.00000
  H3 H 0.60529 0.22058 0.29339 1.00000
  H4 H 0.38904 0.79850 0.71464 1.00000
  H5 H 0.08958 0.40457 0.68877 1.00000
  H6 H 0.54516 0.89380 0.00134 1.00000
  H7 H 0.89409 0.63949 0.29126 1.00000
  Au1 Au 0.74887 0.71943 0.78749 1.00000
  Au2 Au 0.23805 0.27514 0.26399 1.00000
  Au3 Au 0.41928 0.42303 0.72771 1.00000
  Au4 Au 0.58419 0.60376 0.23392 1.00000
Get direct link