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Nd(H3Au)2

Alexandria ALEX

Alex-ID: agm007309979 · Space group: P-1 (#2)

Basic Information

Formula
Nd(H3Au)2
Alex-ID
agm007309979
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
101.14
ų
Cell a
4.1977
Å
Cell b
4.5267
Å
Cell c
5.6298
Å
α angle
98.88
°
β angle
104.60
°
γ angle
95.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(H3Au)2
Nd
1.00 · 11.1%
H
6.00 · 66.7%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1773
eV/atom
Formation energy
-0.1412
eV/atom
Corrected total energy
-32.0360
eV
Raw total energy
-32.0360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5622
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_470_spg148

Decomposition

H6Au NdH3 Nd14Au51

Computed at

2024-02-08 01:50:19

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: agm007309979).

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 agm007309979
data_agm007309979
_cell_length_a     4.19769
_cell_length_b     4.52672
_cell_length_c     5.62985
_cell_angle_alpha  98.87861
_cell_angle_beta   104.60254
_cell_angle_gamma  95.92831
_cell_volume       101.14359
_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 0.50000 0.50000 1.00000
  H1 H 0.95132 0.60694 0.31269 1.00000
  H2 H 0.04868 0.39306 0.68731 1.00000
  H3 H 0.11293 0.25985 0.11725 1.00000
  H4 H 0.61043 0.99226 0.37986 1.00000
  H5 H 0.88707 0.74015 0.88275 1.00000
  H6 H 0.38957 0.00774 0.62014 1.00000
  Au1 Au 0.74628 0.85802 0.13179 1.00000
  Au2 Au 0.25372 0.14198 0.86821 1.00000
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