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Dy(H4Au)2

Alexandria ALEX

Alex-ID: agm006669367 · Space group: P1 (#1)

Basic Information

Formula
Dy(H4Au)2
Alex-ID
agm006669367
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
120.20
ų
Cell a
3.6750
Å
Cell b
4.9396
Å
Cell c
8.1329
Å
α angle
111.97
°
β angle
94.25
°
γ angle
114.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(H4Au)2
Dy
1.00 · 9.1%
H
8.00 · 72.7%
Au
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1505
eV/atom
Formation energy
-0.1284
eV/atom
Corrected total energy
-38.4887
eV
Raw total energy
-38.4887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.1067
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1378_spg12

Decomposition

DyAu4 H6Au DyH3

Computed at

2024-08-08 00:24:06.352228

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: agm006669367).

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 agm006669367
data_agm006669367
_cell_length_a     3.67501
_cell_length_b     4.93964
_cell_length_c     8.13291
_cell_angle_alpha  111.96837
_cell_angle_beta   94.25220
_cell_angle_gamma  114.26699
_cell_volume       120.20028
_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 0.16229 0.31826 0.94693 1.00000
  H1 H 0.11663 0.12109 0.19709 1.00000
  H2 H 0.45705 0.88502 0.89500 1.00000
  H3 H 0.79995 0.40920 0.46600 1.00000
  H4 H 0.75657 0.49772 0.91080 1.00000
  H5 H 0.44733 0.78012 0.23356 1.00000
  H6 H 0.12043 0.29891 0.66094 1.00000
  H7 H 0.78225 0.46174 0.16557 1.00000
  H8 H 0.11402 0.95956 0.64762 1.00000
  Au1 Au 0.61610 0.12097 0.20104 1.00000
  Au2 Au 0.12737 0.64743 0.67545 1.00000
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