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NdDy(H3Au)2

Alexandria ALEX

Alex-ID: agm007685398 · Space group: C2/m (#12)

Basic Information

Formula
NdDy(H3Au)2
Alex-ID
agm007685398
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
120.88
ų
Cell a
5.1156
Å
Cell b
5.1156
Å
Cell c
6.1812
Å
α angle
71.26
°
β angle
108.74
°
γ angle
126.80
°

Composition

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

Energy & Stability

Energy above hull
0.1851
eV/atom
Formation energy
-0.3815
eV/atom
Corrected total energy
-39.1841
eV
Raw total energy
-39.1841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
1.5967
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_29_spg148

Decomposition

NdH3 DyH3 Nd14Au51 H6Au

Computed at

2025-05-27 04:03:03

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: agm007685398).

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 agm007685398
data_agm007685398
_cell_length_a     5.11561
_cell_length_b     5.11561
_cell_length_c     6.18124
_cell_angle_alpha  71.25888
_cell_angle_beta   108.74112
_cell_angle_gamma  126.79527
_cell_volume       120.88254
_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 0.00000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  H1 H 0.89223 0.58027 0.81188 1.00000
  H2 H 0.41973 0.10777 0.81188 1.00000
  H3 H 0.55458 0.44542 0.17380 1.00000
  H4 H 0.10777 0.41973 0.18812 1.00000
  H5 H 0.58027 0.89223 0.18812 1.00000
  H6 H 0.44542 0.55458 0.82620 1.00000
  Au1 Au 0.23207 0.76793 0.65951 1.00000
  Au2 Au 0.76793 0.23207 0.34049 1.00000
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