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Ho2In2Hg

Alexandria ALEX

Alex-ID: agm003403669 · Space group: C2/m (#12)

Basic Information

Formula
Ho2In2Hg
Alex-ID
agm003403669
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
261.64
ų
Cell a
4.7100
Å
Cell b
6.1092
Å
Cell c
10.1822
Å
α angle
90.13
°
β angle
76.63
°
γ angle
67.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2In2Hg
Ho
4.00 · 40.0%
In
4.00 · 40.0%
Hg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0520
eV/atom
Formation energy
-0.3745
eV/atom
Corrected total energy
-33.8592
eV
Raw total energy
-33.8592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0253
eV
DOS at Fermi level
6.9860
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_33_spg12

Decomposition

Ho3Hg4 Ho3In5 HoHg

Computed at

2022-02-10 21:24:17.068498

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: agm003403669).

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 agm003403669
data_agm003403669
_cell_length_a     4.71000
_cell_length_b     6.10919
_cell_length_c     10.18219
_cell_angle_alpha  90.13095
_cell_angle_beta   76.62720
_cell_angle_gamma  67.32615
_cell_volume       261.64329
_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 0.68353 0.30827 0.32468 1.00000
  Ho2 Ho 0.92265 0.25204 0.90267 1.00000
  Ho3 Ho 0.31647 0.69173 0.67532 1.00000
  Ho4 Ho 0.07735 0.74796 0.09733 1.00000
  In1 In 0.08553 0.27242 0.55652 1.00000
  In2 In 0.65289 0.80573 0.88848 1.00000
  In3 In 0.91447 0.72758 0.44348 1.00000
  In4 In 0.34711 0.19427 0.11152 1.00000
  Hg1 Hg 0.59540 0.12659 0.68261 1.00000
  Hg2 Hg 0.40460 0.87341 0.31739 1.00000
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