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DyErHg6

Alexandria ALEX

Alex-ID: agm003772673 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
DyErHg6
Alex-ID
agm003772673
Elements
3
Sites
8
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
190.74
ų
Cell a
5.0197
Å
Cell b
6.6252
Å
Cell c
6.6252
Å
α angle
120.04
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyErHg6
Dy
1.00 · 12.5%
Er
1.00 · 12.5%
Hg
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-0.2878
eV/atom
Corrected total energy
-13.6343
eV
Raw total energy
-13.6343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
5.8662
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

ErHg3 DyHg3

Computed at

2022-04-23 08:32:22.060974

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: agm003772673).

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 agm003772673
data_agm003772673
_cell_length_a     5.01971
_cell_length_b     6.62524
_cell_length_c     6.62524
_cell_angle_alpha  120.03675
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       190.74429
_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 0.41671 0.58329 1.00000
  Er1 Er 0.00000 0.08319 0.91681 1.00000
  Hg1 Hg 0.00000 0.08221 0.41622 1.00000
  Hg2 Hg 0.00000 0.58378 0.91779 1.00000
  Hg3 Hg 0.00000 0.58404 0.41596 1.00000
  Hg4 Hg 0.50000 0.41561 0.08280 1.00000
  Hg5 Hg 0.50000 0.91720 0.58439 1.00000
  Hg6 Hg 0.50000 0.91695 0.08305 1.00000
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