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Na2DyH8Au

Alexandria ALEX

Alex-ID: agm007430108 · Space group: P2/m (#10)

Basic Information

Formula
Na2DyH8Au
Alex-ID
agm007430108
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
122.22
ų
Cell a
4.2962
Å
Cell b
4.4053
Å
Cell c
6.5719
Å
α angle
79.31
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2DyH8Au
Na
2.00 · 16.7%
Dy
1.00 · 8.3%
H
8.00 · 66.7%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2057
eV/atom
Formation energy
-0.1727
eV/atom
Corrected total energy
-38.5095
eV
Raw total energy
-38.5095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3827
eV
DOS at Fermi level
1.9328
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_294_spg2

Decomposition

NaH2Au NaH7 DyH3 NaH

Computed at

2024-02-08 19:25:03

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: agm007430108).

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 agm007430108
data_agm007430108
_cell_length_a     4.29615
_cell_length_b     4.40532
_cell_length_c     6.57191
_cell_angle_alpha  79.30542
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       122.21923
_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
  Na1 Na 0.50000 0.58344 0.23146 1.00000
  Na2 Na 0.50000 0.41656 0.76854 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  H1 H 0.00000 0.44735 0.66845 1.00000
  H2 H 0.26325 0.10645 0.16009 1.00000
  H3 H 0.26325 0.89355 0.83991 1.00000
  H4 H 0.00000 0.55265 0.33155 1.00000
  H5 H 0.73675 0.89355 0.83991 1.00000
  H6 H 0.73675 0.10645 0.16009 1.00000
  H7 H 0.50000 0.21113 0.48913 1.00000
  H8 H 0.50000 0.78887 0.51087 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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