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Ho8Ag2Hg

Alexandria ALEX

Alex-ID: agm005861069 · Space group: C2/m (#12)

Basic Information

Formula
Ho8Ag2Hg
Alex-ID
agm005861069
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
300.36
ų
Cell a
5.2691
Å
Cell b
8.3320
Å
Cell c
8.3751
Å
α angle
118.91
°
β angle
108.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho8Ag2Hg
Ho
8.00 · 72.7%
Ag
2.00 · 18.2%
Hg
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0554
eV/atom
Formation energy
-0.1567
eV/atom
Corrected total energy
-44.4148
eV
Raw total energy
-44.4148
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
13.4269
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_287_spg12

Decomposition

Ho2Hg HoAg Ho

Computed at

2023-09-24 09:02:01

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: agm005861069).

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 agm005861069
data_agm005861069
_cell_length_a     5.26914
_cell_length_b     8.33204
_cell_length_c     8.37515
_cell_angle_alpha  118.91167
_cell_angle_beta   108.33485
_cell_angle_gamma  90.00001
_cell_volume       300.36408
_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 0.59771 0.45770 0.19543 1.00000
  Ho2 Ho 0.31720 0.04146 0.63440 1.00000
  Ho3 Ho 0.14049 0.19253 0.28097 1.00000
  Ho4 Ho 0.06806 0.72021 0.13612 1.00000
  Ho5 Ho 0.85951 0.80747 0.71903 1.00000
  Ho6 Ho 0.68280 0.95854 0.36560 1.00000
  Ho7 Ho 0.40229 0.54230 0.80457 1.00000
  Ho8 Ho 0.93194 0.27979 0.86388 1.00000
  Ag1 Ag 0.22271 0.61638 0.44541 1.00000
  Ag2 Ag 0.77729 0.38362 0.55459 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
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