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Ho2Hg2Au

Alexandria ALEX

Alex-ID: agm003405992 · Space group: Ibam (#72)

Basic Information

Formula
Ho2Hg2Au
Alex-ID
agm003405992
Elements
3
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
256.80
ų
Cell a
6.0121
Å
Cell b
6.6664
Å
Cell c
7.8230
Å
α angle
115.22
°
β angle
112.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Hg2Au
Ho
4.00 · 40.0%
Hg
4.00 · 40.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1911
eV/atom
Formation energy
-0.3866
eV/atom
Corrected total energy
-30.1784
eV
Raw total energy
-30.1784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
6.4542
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_30_spg72

Decomposition

Ho2HgAu2 Ho3Hg5 HoAu

Computed at

2022-02-10 20:32:08.158216

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: agm003405992).

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 agm003405992
data_agm003405992
_cell_length_a     6.01205
_cell_length_b     6.66643
_cell_length_c     7.82300
_cell_angle_alpha  115.21899
_cell_angle_beta   112.59750
_cell_angle_gamma  90.00000
_cell_volume       256.79581
_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
  Ho1 Ho 0.33976 0.55573 0.67952 1.00000
  Ho2 Ho 0.66024 0.44427 0.32048 1.00000
  Ho3 Ho 0.16024 0.87621 0.32048 1.00000
  Ho4 Ho 0.83976 0.12379 0.67952 1.00000
  Hg1 Hg 0.89841 0.74581 0.79681 1.00000
  Hg2 Hg 0.10159 0.25419 0.20319 1.00000
  Hg3 Hg 0.60159 0.94900 0.20319 1.00000
  Hg4 Hg 0.39841 0.05100 0.79681 1.00000
  Au1 Au 0.75000 0.50000 0.00000 1.00000
  Au2 Au 0.25000 0.50000 0.00000 1.00000
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