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Ho5(MgHg6)2

Alexandria ALEX

Alex-ID: agm003371683 · Space group: C2/m (#12)

Basic Information

Formula
Ho5(MgHg6)2
Alex-ID
agm003371683
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
465.72
ų
Cell a
9.0008
Å
Cell b
8.5415
Å
Cell c
7.1300
Å
α angle
88.65
°
β angle
90.00
°
γ angle
121.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5(MgHg6)2
Ho
5.00 · 26.3%
Mg
2.00 · 10.5%
Hg
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1055
eV/atom
Formation energy
-0.2495
eV/atom
Corrected total energy
-35.1528
eV
Raw total energy
-35.1527
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6063
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

HoHg2 HoHg3 HoMgHg2

Computed at

2022-02-07 04:11:39.627745

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: agm003371683).

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 agm003371683
data_agm003371683
_cell_length_a     9.00080
_cell_length_b     8.54153
_cell_length_c     7.13003
_cell_angle_alpha  88.65089
_cell_angle_beta   90.00000
_cell_angle_gamma  121.79521
_cell_volume       465.72358
_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 0.25444 0.50887 0.56215 1.00000
  Ho2 Ho 0.31383 0.62767 0.04910 1.00000
  Ho3 Ho 0.00000 0.00000 0.50000 1.00000
  Ho4 Ho 0.68617 0.37233 0.95090 1.00000
  Ho5 Ho 0.74556 0.49113 0.43785 1.00000
  Mg1 Mg 0.73880 1.00000 0.00000 1.00000
  Mg2 Mg 0.26120 0.00000 0.00000 1.00000
  Hg1 Hg 0.89338 0.78676 0.08852 1.00000
  Hg2 Hg 0.04208 0.66934 0.76463 1.00000
  Hg3 Hg 0.62726 0.66934 0.76463 1.00000
  Hg4 Hg 0.14979 0.76062 0.34838 1.00000
  Hg5 Hg 0.61083 0.76062 0.34838 1.00000
  Hg6 Hg 0.46518 0.93036 0.72575 1.00000
  Hg7 Hg 0.53482 0.06964 0.27425 1.00000
  Hg8 Hg 0.85021 0.23938 0.65162 1.00000
  Hg9 Hg 0.38917 0.23938 0.65162 1.00000
  Hg10 Hg 0.95792 0.33066 0.23537 1.00000
  Hg11 Hg 0.37274 0.33066 0.23537 1.00000
  Hg12 Hg 0.10662 0.21324 0.91148 1.00000
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