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Dy6HAu8

Alexandria ALEX

Alex-ID: agm072863084 · Space group: Cm (#8)

Basic Information

Formula
Dy6HAu8
Alex-ID
agm072863084
Elements
3
Sites
15
Space group
Cm (#8)
Crystal system
monoclinic
Volume
340.97
ų
Cell a
8.0410
Å
Cell b
8.0410
Å
Cell c
6.9952
Å
α angle
65.01
°
β angle
65.01
°
γ angle
98.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6HAu8
Dy
6.00 · 40.0%
H
1.00 · 6.7%
Au
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1501
eV/atom
Formation energy
-0.7153
eV/atom
Corrected total energy
-67.8104
eV
Raw total energy
-67.8104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4191
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_997_spg8

Decomposition

DyHAu DyAu2 DyAu

Computed at

2024-10-06 11:19:44.639422

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: agm072863084).

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 agm072863084
data_agm072863084
_cell_length_a     8.04104
_cell_length_b     8.04104
_cell_length_c     6.99517
_cell_angle_alpha  65.01315
_cell_angle_beta   65.01315
_cell_angle_gamma  98.52175
_cell_volume       340.96590
_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 0.37126 0.04196 0.31336 1.00000
  Dy2 Dy 0.69367 0.69367 0.32021 1.00000
  Dy3 Dy 0.04196 0.37126 0.31336 1.00000
  Dy4 Dy 0.58535 0.89499 0.80754 1.00000
  Dy5 Dy 0.25890 0.25890 0.77487 1.00000
  Dy6 Dy 0.89499 0.58535 0.80754 1.00000
  H1 H 0.70366 0.70366 0.99337 1.00000
  Au1 Au 0.81057 0.14332 0.04674 1.00000
  Au2 Au 0.14332 0.81057 0.04674 1.00000
  Au3 Au 0.97226 0.97226 0.34974 1.00000
  Au4 Au 0.63665 0.28966 0.36762 1.00000
  Au5 Au 0.28966 0.63665 0.36762 1.00000
  Au6 Au 0.00412 0.00412 0.72596 1.00000
  Au7 Au 0.31914 0.64309 0.75475 1.00000
  Au8 Au 0.64309 0.31914 0.75475 1.00000
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