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Dy4Al2Hg5

Alexandria ALEX

Alex-ID: agm005659753 · Space group: P2/m (#10)

Basic Information

Formula
Dy4Al2Hg5
Alex-ID
agm005659753
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
270.84
ų
Cell a
3.6721
Å
Cell b
7.8639
Å
Cell c
9.3885
Å
α angle
87.44
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Al2Hg5
Dy
4.00 · 36.4%
Al
2.00 · 18.2%
Hg
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0767
eV/atom
Formation energy
-0.3648
eV/atom
Corrected total energy
-31.7230
eV
Raw total energy
-31.7230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0181
eV
DOS at Fermi level
6.4430
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_25_spg10

Decomposition

Dy3Hg4 DyAlHg Dy3Hg5

Computed at

2023-06-21 09:44:05.762634

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: agm005659753).

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 agm005659753
data_agm005659753
_cell_length_a     3.67211
_cell_length_b     7.86395
_cell_length_c     9.38845
_cell_angle_alpha  87.43617
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       270.84161
_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 0.50000 0.74595 0.60724 1.00000
  Dy2 Dy 0.50000 0.20710 0.86181 1.00000
  Dy3 Dy 0.50000 0.25405 0.39276 1.00000
  Dy4 Dy 0.50000 0.79290 0.13819 1.00000
  Al1 Al 0.00000 0.06700 0.62224 1.00000
  Al2 Al 0.00000 0.93300 0.37776 1.00000
  Hg1 Hg 0.00000 0.58279 0.35036 1.00000
  Hg2 Hg 0.00000 0.13263 0.13030 1.00000
  Hg3 Hg 0.00000 0.50000 0.00000 1.00000
  Hg4 Hg 0.00000 0.86737 0.86970 1.00000
  Hg5 Hg 0.00000 0.41721 0.64964 1.00000
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