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Y2Ho2Hg3

Alexandria ALEX

Alex-ID: agm005558136 · Space group: R-3m (#166)

Basic Information

Formula
Y2Ho2Hg3
Alex-ID
agm005558136
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
196.19
ų
Cell a
5.1762
Å
Cell b
5.1851
Å
Cell c
8.9633
Å
α angle
90.02
°
β angle
106.67
°
γ angle
120.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Ho2Hg3
Y
2.00 · 28.6%
Ho
2.00 · 28.6%
Hg
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1176
eV/atom
Formation energy
-0.3054
eV/atom
Corrected total energy
-25.3035
eV
Raw total energy
-25.3035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
7.7686
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_511_spg166

Decomposition

Y2HoHg3 YHoHg YHo4Hg5

Computed at

2023-06-12 06:44:32.318563

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: agm005558136).

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 agm005558136
data_agm005558136
_cell_length_a     5.17616
_cell_length_b     5.18515
_cell_length_c     8.96333
_cell_angle_alpha  90.01565
_cell_angle_beta   106.66790
_cell_angle_gamma  120.16803
_cell_volume       196.19345
_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
  Y1 Y 0.25479 0.12717 0.38092 1.00000
  Y2 Y 0.74521 0.87283 0.61908 1.00000
  Ho1 Ho 0.75728 0.37861 0.13480 1.00000
  Ho2 Ho 0.24272 0.62139 0.86520 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.49671 0.24808 0.74564 1.00000
  Hg3 Hg 0.50329 0.75192 0.25436 1.00000
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