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Ho(Cd3Hg)2

Alexandria ALEX

Alex-ID: agm005673450 · Space group: C2/m (#12)

Basic Information

Formula
Ho(Cd3Hg)2
Alex-ID
agm005673450
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
216.02
ų
Cell a
3.8206
Å
Cell b
7.7221
Å
Cell c
8.4918
Å
α angle
62.96
°
β angle
83.46
°
γ angle
75.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(Cd3Hg)2
Ho
1.00 · 11.1%
Cd
6.00 · 66.7%
Hg
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0608
eV/atom
Formation energy
-0.0799
eV/atom
Corrected total energy
-11.5609
eV
Raw total energy
-11.5609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8744
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_733_spg12

Decomposition

HoCdHg2 Cd

Computed at

2023-07-06 15:57:48.153525

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: agm005673450).

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 agm005673450
data_agm005673450
_cell_length_a     3.82055
_cell_length_b     7.72214
_cell_length_c     8.49175
_cell_angle_alpha  62.95535
_cell_angle_beta   83.45836
_cell_angle_gamma  75.48942
_cell_volume       216.01807
_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 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.17423 0.82979 0.67463 1.00000
  Cd2 Cd 0.82577 0.17021 0.32537 1.00000
  Cd3 Cd 0.32314 0.34404 1.00000 1.00000
  Cd4 Cd 0.17423 0.50443 0.32537 1.00000
  Cd5 Cd 0.82577 0.49557 0.67463 1.00000
  Cd6 Cd 0.67686 0.65596 0.00000 1.00000
  Hg1 Hg 0.50000 0.83479 0.33042 1.00000
  Hg2 Hg 0.50000 0.16521 0.66958 1.00000
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