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Dy3H7Au2

Alexandria ALEX

Alex-ID: agm006355757 · Space group: Pm (#6)

Basic Information

Formula
Dy3H7Au2
Alex-ID
agm006355757
Elements
3
Sites
12
Space group
Pm (#6)
Crystal system
monoclinic
Volume
143.96
ų
Cell a
5.0273
Å
Cell b
3.5791
Å
Cell c
8.2404
Å
α angle
90.00
°
β angle
103.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3H7Au2
Dy
3.00 · 25.0%
H
7.00 · 58.3%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1004
eV/atom
Formation energy
-0.6136
eV/atom
Corrected total energy
-50.4077
eV
Raw total energy
-50.4077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5225
eV
DOS at Fermi level
1.1838
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_672_spg6

Decomposition

DyH3 DyAu3

Computed at

2025-04-28 18:08:26

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: agm006355757).

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 agm006355757
data_agm006355757
_cell_length_a     5.02730
_cell_length_b     3.57911
_cell_length_c     8.24043
_cell_angle_alpha  90.00000
_cell_angle_beta   103.85051
_cell_angle_gamma  90.00000
_cell_volume       143.96097
_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
  Dy1 Dy 0.44658 0.50000 0.99325 1.00000
  Dy2 Dy 0.07985 0.00000 0.24424 1.00000
  Dy3 Dy 0.82730 0.00000 0.72542 1.00000
  H1 H 0.12720 0.50000 0.75424 1.00000
  H2 H 0.80525 0.50000 0.19373 1.00000
  H3 H 0.67912 0.00000 0.95969 1.00000
  H4 H 0.14756 0.00000 0.96336 1.00000
  H5 H 0.47976 0.00000 0.17210 1.00000
  H6 H 0.20320 0.50000 0.16251 1.00000
  H7 H 0.76509 0.50000 0.84495 1.00000
  Au1 Au 0.25702 0.50000 0.57011 1.00000
  Au2 Au 0.68207 0.50000 0.41640 1.00000
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