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Ho4Al2Hg

Alexandria ALEX

Alex-ID: agm005998951 · Space group: R-3m (#166)

Basic Information

Formula
Ho4Al2Hg
Alex-ID
agm005998951
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
186.68
ų
Cell a
5.1100
Å
Cell b
5.1100
Å
Cell c
8.7665
Å
α angle
73.06
°
β angle
73.06
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4Al2Hg
Hg
1.00 · 14.3%
Ho
4.00 · 57.1%
Al
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1374
eV/atom
Formation energy
-0.2473
eV/atom
Corrected total energy
-27.8973
eV
Raw total energy
-27.8973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
6.1718
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1633_spg166

Decomposition

HoAl Ho2Hg

Computed at

2023-08-28 15:02:55

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: agm005998951).

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 agm005998951
data_agm005998951
_cell_length_a     5.11001
_cell_length_b     5.11001
_cell_length_c     8.76646
_cell_angle_alpha  73.05508
_cell_angle_beta   73.05508
_cell_angle_gamma  60.00000
_cell_volume       186.67928
_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
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.87088 0.87088 0.38737 1.00000
  Ho2 Ho 0.12912 0.12912 0.61263 1.00000
  Ho3 Ho 0.61855 0.61855 0.14433 1.00000
  Ho4 Ho 0.38145 0.38145 0.85567 1.00000
  Al1 Al 0.74923 0.74923 0.75231 1.00000
  Al2 Al 0.25077 0.25077 0.24769 1.00000
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