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HoCd2Hg5

Alexandria ALEX

Alex-ID: agm003473239 · Space group: I4/mcm (#140)

Basic Information

Formula
HoCd2Hg5
Alex-ID
agm003473239
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
396.40
ų
Cell a
7.8727
Å
Cell b
7.8727
Å
Cell c
8.4790
Å
α angle
117.66
°
β angle
117.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoCd2Hg5
Ho
2.00 · 12.5%
Cd
4.00 · 25.0%
Hg
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0981
eV/atom
Formation energy
-0.0602
eV/atom
Corrected total energy
-17.4243
eV
Raw total energy
-17.4243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2240
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_62_spg140

Decomposition

HoCdHg2 Hg Cd

Computed at

2022-03-23 12:01:28.815727

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: agm003473239).

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 agm003473239
data_agm003473239
_cell_length_a     7.87267
_cell_length_b     7.87267
_cell_length_c     8.47902
_cell_angle_alpha  117.66133
_cell_angle_beta   117.66133
_cell_angle_gamma  90.00000
_cell_volume       396.39559
_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 0.75000 0.75000 0.50000 1.00000
  Ho2 Ho 0.25000 0.25000 0.50000 1.00000
  Cd1 Cd 0.14358 0.35642 1.00000 1.00000
  Cd2 Cd 0.64358 0.14358 1.00000 1.00000
  Cd3 Cd 0.35642 0.85642 0.00000 1.00000
  Cd4 Cd 0.85642 0.64358 0.00000 1.00000
  Hg1 Hg 0.49229 0.68775 0.68004 1.00000
  Hg2 Hg 0.81225 0.00771 0.31996 1.00000
  Hg3 Hg 0.00000 0.00000 0.00000 1.00000
  Hg4 Hg 0.50000 0.50000 0.00000 1.00000
  Hg5 Hg 0.18775 0.99229 0.68004 1.00000
  Hg6 Hg 0.68775 0.18775 0.68004 1.00000
  Hg7 Hg 0.99229 0.49229 0.68004 1.00000
  Hg8 Hg 0.31225 0.81225 0.31996 1.00000
  Hg9 Hg 0.00771 0.50771 0.31996 1.00000
  Hg10 Hg 0.50771 0.31225 0.31996 1.00000
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