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Ho2MgHg5

Alexandria ALEX

Alex-ID: agm044476905 · Space group: R-3m (#166)

Basic Information

Formula
Ho2MgHg5
Alex-ID
agm044476905
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
185.80
ų
Cell a
8.7822
Å
Cell b
8.7822
Å
Cell c
8.7822
Å
α angle
33.70
°
β angle
33.70
°
γ angle
33.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2MgHg5
Ho
2.00 · 25.0%
Mg
1.00 · 12.5%
Hg
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-0.3487
eV/atom
Corrected total energy
-15.3461
eV
Raw total energy
-15.3461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1353
eV
DOS at Fermi level
2.1627
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_61_spg166

Decomposition

HoHg3 HoMgHg2

Computed at

2025-07-01 05:14:15

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: agm044476905).

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 agm044476905
data_agm044476905
_cell_length_a     8.78223
_cell_length_b     8.78223
_cell_length_c     8.78223
_cell_angle_alpha  33.70166
_cell_angle_beta   33.70166
_cell_angle_gamma  33.70166
_cell_volume       185.79812
_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 0.25407 0.25407 0.25407 1.00000
  Ho2 Ho 0.74593 0.74593 0.74593 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.62004 0.62004 0.62004 1.00000
  Hg3 Hg 0.12963 0.12963 0.12963 1.00000
  Hg4 Hg 0.87037 0.87037 0.87037 1.00000
  Hg5 Hg 0.37996 0.37996 0.37996 1.00000
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