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Ho6FeHg2

Alexandria ALEX

Alex-ID: agm097199567 · Space group: P4/mmm (#123)

Basic Information

Formula
Ho6FeHg2
Alex-ID
agm097199567
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
244.46
ų
Cell a
5.0380
Å
Cell b
5.0380
Å
Cell c
9.6314
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6FeHg2
Ho
6.00 · 66.7%
Fe
1.00 · 11.1%
Hg
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1929
eV/atom
Formation energy
-0.0689
eV/atom
Corrected total energy
-37.2758
eV
Raw total energy
-37.2758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8090
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_6276_spg12

Decomposition

Ho2Hg Ho10FeHg3 HoFe2

Computed at

2025-04-06 21:00:38

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: agm097199567).

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 agm097199567
data_agm097199567
_cell_length_a     5.03800
_cell_length_b     5.03800
_cell_length_c     9.63143
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       244.45951
_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 0.00000 0.00000 0.73886 1.00000
  Ho2 Ho 0.00000 0.00000 0.26114 1.00000
  Ho3 Ho 0.50000 0.00000 0.00000 1.00000
  Ho4 Ho 0.50000 0.00000 0.50000 1.00000
  Ho5 Ho 0.00000 0.50000 0.00000 1.00000
  Ho6 Ho 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.72107 1.00000
  Hg2 Hg 0.50000 0.50000 0.27893 1.00000
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