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HoAl2HgH6

Alexandria ALEX

Alex-ID: agm007708049 · Space group: C2/c (#15)

Basic Information

Formula
HoAl2HgH6
Alex-ID
agm007708049
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
235.83
ų
Cell a
6.0906
Å
Cell b
6.0906
Å
Cell c
6.6246
Å
α angle
79.17
°
β angle
79.17
°
γ angle
82.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoAl2HgH6
Ho
2.00 · 10.0%
Al
4.00 · 20.0%
Hg
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1931
eV/atom
Formation energy
-0.1403
eV/atom
Corrected total energy
-66.5443
eV
Raw total energy
-66.5443
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3967
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_395_spg15

Decomposition

AlH3 HoH3 Hg Al

Computed at

2024-02-09 03:21:29

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: agm007708049).

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 agm007708049
data_agm007708049
_cell_length_a     6.09061
_cell_length_b     6.09061
_cell_length_c     6.62458
_cell_angle_alpha  79.17444
_cell_angle_beta   79.17444
_cell_angle_gamma  82.31115
_cell_volume       235.83413
_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 0.62449 0.37551 0.25000 1.00000
  Ho2 Ho 0.37551 0.62449 0.75000 1.00000
  Al1 Al 0.76118 0.80605 0.91729 1.00000
  Al2 Al 0.19395 0.23882 0.58271 1.00000
  Al3 Al 0.23882 0.19395 0.08271 1.00000
  Al4 Al 0.80605 0.76118 0.41729 1.00000
  Hg1 Hg 0.23039 0.76961 0.25000 1.00000
  Hg2 Hg 0.76961 0.23039 0.75000 1.00000
  H1 H 0.70205 0.02020 0.32170 1.00000
  H2 H 0.97980 0.29795 0.17830 1.00000
  H3 H 0.29795 0.97980 0.67830 1.00000
  H4 H 0.02020 0.70205 0.82170 1.00000
  H5 H 0.81073 0.67409 0.16712 1.00000
  H6 H 0.32591 0.18927 0.33288 1.00000
  H7 H 0.18927 0.32591 0.83288 1.00000
  H8 H 0.67409 0.81073 0.66712 1.00000
  H9 H 0.52896 0.66668 0.41386 1.00000
  H10 H 0.33332 0.47104 0.08614 1.00000
  H11 H 0.47104 0.33332 0.58614 1.00000
  H12 H 0.66668 0.52896 0.91386 1.00000
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