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Ho2SnHg2

Alexandria ALEX

Alex-ID: agm003403142 · Space group: C2/m (#12)

Basic Information

Formula
Ho2SnHg2
Alex-ID
agm003403142
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
259.14
ų
Cell a
4.5224
Å
Cell b
6.1270
Å
Cell c
10.3719
Å
α angle
91.03
°
β angle
77.41
°
γ angle
68.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2SnHg2
Ho
4.00 · 40.0%
Sn
2.00 · 20.0%
Hg
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0809
eV/atom
Formation energy
-0.4213
eV/atom
Corrected total energy
-31.9769
eV
Raw total energy
-31.9769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0266
eV
DOS at Fermi level
6.3418
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2078_spg12

Decomposition

Ho11Sn10 HoHg2 HoSnHg

Computed at

2022-02-12 00:36:22.539536

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: agm003403142).

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 agm003403142
data_agm003403142
_cell_length_a     4.52240
_cell_length_b     6.12702
_cell_length_c     10.37192
_cell_angle_alpha  91.03284
_cell_angle_beta   77.40773
_cell_angle_gamma  68.34275
_cell_volume       259.14016
_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 0.67755 0.32132 0.32357 1.00000
  Ho2 Ho 0.91744 0.26051 0.90462 1.00000
  Ho3 Ho 0.32245 0.67868 0.67643 1.00000
  Ho4 Ho 0.08256 0.73949 0.09538 1.00000
  Sn1 Sn 0.59580 0.11723 0.69118 1.00000
  Sn2 Sn 0.40420 0.88277 0.30882 1.00000
  Hg1 Hg 0.09611 0.26437 0.54341 1.00000
  Hg2 Hg 0.65954 0.78788 0.89305 1.00000
  Hg3 Hg 0.90389 0.73563 0.45659 1.00000
  Hg4 Hg 0.34046 0.21212 0.10695 1.00000
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