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Dy(HoHg2)2

Alexandria ALEX

Alex-ID: agm003461208 · Space group: I4/mmm (#139)

Basic Information

Formula
Dy(HoHg2)2
Alex-ID
agm003461208
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
240.17
ų
Cell a
5.6060
Å
Cell b
5.6060
Å
Cell c
8.6090
Å
α angle
109.00
°
β angle
109.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(HoHg2)2
Dy
1.00 · 14.3%
Ho
2.00 · 28.6%
Hg
4.00 · 57.1%

Energy & Stability

Energy above hull
0.5100
eV/atom
Formation energy
0.0840
eV/atom
Corrected total energy
-14.6167
eV
Raw total energy
-14.6167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5574
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_163_spg139

Decomposition

Ho3Hg4 Dy3Hg4

Computed at

2022-02-17 06:24:51.025910

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: agm003461208).

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 agm003461208
data_agm003461208
_cell_length_a     5.60596
_cell_length_b     5.60596
_cell_length_c     8.60896
_cell_angle_alpha  109.00126
_cell_angle_beta   109.00126
_cell_angle_gamma  90.00000
_cell_volume       240.16506
_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 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.60179 0.60179 0.20358 1.00000
  Ho2 Ho 0.39821 0.39821 0.79642 1.00000
  Hg1 Hg 0.80046 0.80046 0.60091 1.00000
  Hg2 Hg 0.19954 0.19954 0.39909 1.00000
  Hg3 Hg 0.00000 0.50000 0.00000 1.00000
  Hg4 Hg 0.50000 0.00000 0.00000 1.00000
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