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NdHf(H3Au)2

Alexandria ALEX

Alex-ID: agm007687650 · Space group: P-1 (#2)

Basic Information

Formula
NdHf(H3Au)2
Alex-ID
agm007687650
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
113.05
ų
Cell a
3.5799
Å
Cell b
5.4291
Å
Cell c
6.5332
Å
α angle
96.71
°
β angle
88.69
°
γ angle
116.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdHf(H3Au)2
Nd
1.00 · 10.0%
Hf
1.00 · 10.0%
H
6.00 · 60.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1456
eV/atom
Formation energy
-0.3332
eV/atom
Corrected total energy
-44.0510
eV
Raw total energy
-44.0510
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0987
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_459_spg12

Decomposition

NdH3 Hf4H15 Nd14Au51 H6Au

Computed at

2024-02-08 09:51:29

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: agm007687650).

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 agm007687650
data_agm007687650
_cell_length_a     3.57990
_cell_length_b     5.42912
_cell_length_c     6.53321
_cell_angle_alpha  96.70958
_cell_angle_beta   88.69006
_cell_angle_gamma  116.24595
_cell_volume       113.04749
_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 0.50000 0.00000 0.50000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  H1 H 0.48321 0.97885 0.14807 1.00000
  H2 H 0.12296 0.45316 0.57800 1.00000
  H3 H 0.09564 0.13549 0.30828 1.00000
  H4 H 0.51679 0.02115 0.85193 1.00000
  H5 H 0.87704 0.54684 0.42200 1.00000
  H6 H 0.90436 0.86451 0.69172 1.00000
  Au1 Au 0.32105 0.48560 0.81660 1.00000
  Au2 Au 0.67895 0.51440 0.18340 1.00000
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