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Ho4AgHg7

Alexandria ALEX

Alex-ID: agm003666874 · Space group: C2/m (#12)

Basic Information

Formula
Ho4AgHg7
Alex-ID
agm003666874
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
312.68
ų
Cell a
5.3124
Å
Cell b
9.5370
Å
Cell c
6.9917
Å
α angle
78.09
°
β angle
67.67
°
γ angle
73.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4AgHg7
Ho
4.00 · 33.3%
Ag
1.00 · 8.3%
Hg
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1583
eV/atom
Formation energy
-0.2065
eV/atom
Corrected total energy
-26.1693
eV
Raw total energy
-26.1693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1850
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

Ho3Hg5 HoAgHg2

Computed at

2022-04-08 14:36:07.307498

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: agm003666874).

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 agm003666874
data_agm003666874
_cell_length_a     5.31241
_cell_length_b     9.53695
_cell_length_c     6.99169
_cell_angle_alpha  78.09469
_cell_angle_beta   67.67195
_cell_angle_gamma  73.82827
_cell_volume       312.68466
_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 0.57932 0.22447 0.61690 1.00000
  Ho2 Ho 0.42068 0.77553 0.38310 1.00000
  Ho3 Ho 0.73631 0.68607 0.84130 1.00000
  Ho4 Ho 0.26369 0.31393 0.15870 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.80791 0.92135 0.46283 1.00000
  Hg2 Hg 0.19209 0.07865 0.53717 1.00000
  Hg3 Hg 0.07619 0.66126 0.18636 1.00000
  Hg4 Hg 0.92381 0.33874 0.81364 1.00000
  Hg5 Hg 0.35871 0.53491 0.74767 1.00000
  Hg6 Hg 0.50000 0.00000 0.00000 1.00000
  Hg7 Hg 0.64129 0.46509 0.25233 1.00000
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