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NdY(H3Au)2

Alexandria ALEX

Alex-ID: agm007685377 · Space group: R-3m (#166)

Basic Information

Formula
NdY(H3Au)2
Alex-ID
agm007685377
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
120.14
ų
Cell a
6.4769
Å
Cell b
6.4769
Å
Cell c
6.4769
Å
α angle
44.23
°
β angle
44.23
°
γ angle
44.23
°

Composition

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

Energy & Stability

Energy above hull
0.1906
eV/atom
Formation energy
-0.3751
eV/atom
Corrected total energy
-40.9793
eV
Raw total energy
-40.9793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1720
eV
DOS at Fermi level
1.7029
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_224_spg148

Decomposition

Nd14Au51 YH3 NdH3 H6Au

Computed at

2025-05-27 05:20:40

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: agm007685377).

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 agm007685377
data_agm007685377
_cell_length_a     6.47694
_cell_length_b     6.47694
_cell_length_c     6.47694
_cell_angle_alpha  44.23056
_cell_angle_beta   44.23056
_cell_angle_gamma  44.23056
_cell_volume       120.13802
_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
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  H1 H 0.90134 0.46034 0.46034 1.00000
  H2 H 0.46034 0.46034 0.90134 1.00000
  H3 H 0.53966 0.09866 0.53966 1.00000
  H4 H 0.09866 0.53966 0.53966 1.00000
  H5 H 0.53966 0.53966 0.09866 1.00000
  H6 H 0.46034 0.90134 0.46034 1.00000
  Au1 Au 0.22300 0.22300 0.22300 1.00000
  Au2 Au 0.77700 0.77700 0.77700 1.00000
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