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Ho3Sn2Hg

Alexandria ALEX

Alex-ID: agm003418005 · Space group: C2/c (#15)

Basic Information

Formula
Ho3Sn2Hg
Alex-ID
agm003418005
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
316.57
ų
Cell a
6.2780
Å
Cell b
6.3885
Å
Cell c
8.6709
Å
α angle
101.58
°
β angle
111.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Sn2Hg
Ho
6.00 · 50.0%
Sn
4.00 · 33.3%
Hg
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1124
eV/atom
Formation energy
-0.5266
eV/atom
Corrected total energy
-50.5241
eV
Raw total energy
-50.5241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0259
eV
DOS at Fermi level
8.2512
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_853_spg15

Decomposition

Ho5Sn4 Ho11Sn10 Ho3Hg5

Computed at

2022-02-14 18:56:25.729031

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: agm003418005).

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 agm003418005
data_agm003418005
_cell_length_a     6.27803
_cell_length_b     6.38853
_cell_length_c     8.67092
_cell_angle_alpha  101.58313
_cell_angle_beta   111.22407
_cell_angle_gamma  90.00000
_cell_volume       316.56923
_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 0.63755 0.25000 0.00000 1.00000
  Ho2 Ho 0.36245 0.75000 0.00000 1.00000
  Ho3 Ho 0.27849 0.09775 0.34157 1.00000
  Ho4 Ho 0.93692 0.40225 0.65843 1.00000
  Ho5 Ho 0.06308 0.59775 0.34157 1.00000
  Ho6 Ho 0.72151 0.90225 0.65843 1.00000
  Sn1 Sn 0.55699 0.55512 0.32084 1.00000
  Sn2 Sn 0.76385 0.05512 0.32084 1.00000
  Sn3 Sn 0.23615 0.94488 0.67916 1.00000
  Sn4 Sn 0.44301 0.44488 0.67916 1.00000
  Hg1 Hg 0.87611 0.75000 0.00000 1.00000
  Hg2 Hg 0.12389 0.25000 1.00000 1.00000
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