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Ho12Ga2Hg5

Alexandria ALEX

Alex-ID: agm003370676 · Space group: C2/m (#12)

Basic Information

Formula
Ho12Ga2Hg5
Alex-ID
agm003370676
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
546.07
ų
Cell a
7.6479
Å
Cell b
8.7643
Å
Cell c
9.0589
Å
α angle
91.67
°
β angle
90.00
°
γ angle
115.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho12Ga2Hg5
Ho
12.00 · 63.2%
Ga
2.00 · 10.5%
Hg
5.00 · 26.3%

Energy & Stability

Energy above hull
0.2268
eV/atom
Formation energy
-0.1802
eV/atom
Corrected total energy
-66.2288
eV
Raw total energy
-66.2288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
20.6783
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

A2B5C12_50_spg12

Decomposition

Ho2Hg Ho3Ga2 HoHg

Computed at

2022-02-06 20:27:46.783618

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: agm003370676).

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 agm003370676
data_agm003370676
_cell_length_a     7.64787
_cell_length_b     8.76434
_cell_length_c     9.05889
_cell_angle_alpha  91.67248
_cell_angle_beta   90.00000
_cell_angle_gamma  115.86843
_cell_volume       546.07357
_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 0.96078 0.92156 0.16864 1.00000
  Ho2 Ho 0.05186 0.65639 0.86988 1.00000
  Ho3 Ho 0.60453 0.65639 0.86988 1.00000
  Ho4 Ho 0.11754 0.71495 0.43779 1.00000
  Ho5 Ho 0.59740 0.71495 0.43779 1.00000
  Ho6 Ho 0.47712 0.95423 0.70370 1.00000
  Ho7 Ho 0.52288 0.04577 0.29630 1.00000
  Ho8 Ho 0.88246 0.28505 0.56221 1.00000
  Ho9 Ho 0.40260 0.28505 0.56221 1.00000
  Ho10 Ho 0.94814 0.34361 0.13012 1.00000
  Ho11 Ho 0.39547 0.34361 0.13012 1.00000
  Ho12 Ho 0.03922 0.07844 0.83136 1.00000
  Ga1 Ga 0.67695 0.00000 0.00000 1.00000
  Ga2 Ga 0.32305 1.00000 1.00000 1.00000
  Hg1 Hg 0.27205 0.54411 0.65668 1.00000
  Hg2 Hg 0.34095 0.68189 0.13694 1.00000
  Hg3 Hg 0.00000 0.00000 0.50000 1.00000
  Hg4 Hg 0.65905 0.31811 0.86306 1.00000
  Hg5 Hg 0.72795 0.45589 0.34332 1.00000
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