Ho7(Cd3Hg8)2

Alexandria ALEX

Alex-ID: agm005717455 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula

Ho7(Cd3Hg8)2

Alex-ID

agm005717455

Elements

Sites

Space group

Fm-3m (#225)

Crystal system

cubic

Volume

723.29

Å³

Cell a

10.0757

Cell b

10.0757

Cell c

10.0757

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ho7(Cd3Hg8)2

7.00 · 24.1%

6.00 · 20.7%

16.00 · 55.2%

Energy & Stability

Energy above hull

0.0524

eV/atom

Formation energy

-0.2494

eV/atom

Corrected total energy

-50.5983

Raw total energy

-50.5983

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

9.9740

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A6B7C16_3_spg225

Decomposition

HoHg3 HoCdHg2 Hg

Computed at

2023-07-01 03:18:34.274465

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: agm005717455).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005717455
data_agm005717455
_cell_length_a     10.07570
_cell_length_b     10.07570
_cell_length_c     10.07570
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       723.28770
_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
  Ho2 Ho 0.50000 0.00000 0.50000 1.00000
  Ho3 Ho 0.00000 0.50000 0.00000 1.00000
  Ho4 Ho 0.00000 0.50000 0.50000 1.00000
  Ho5 Ho 0.50000 0.00000 0.00000 1.00000
  Ho6 Ho 0.00000 0.00000 0.50000 1.00000
  Ho7 Ho 0.50000 0.50000 0.00000 1.00000
  Cd1 Cd 0.24807 0.75193 0.24807 1.00000
  Cd2 Cd 0.75193 0.24807 0.75193 1.00000
  Cd3 Cd 0.75193 0.24807 0.24807 1.00000
  Cd4 Cd 0.24807 0.75193 0.75193 1.00000
  Cd5 Cd 0.75193 0.75193 0.24807 1.00000
  Cd6 Cd 0.24807 0.24807 0.75193 1.00000
  Hg1 Hg 0.87134 0.87134 0.38597 1.00000
  Hg2 Hg 0.87134 0.87134 0.87134 1.00000
  Hg3 Hg 0.87134 0.38597 0.87134 1.00000
  Hg4 Hg 0.38597 0.87134 0.87134 1.00000
  Hg5 Hg 0.12866 0.12866 0.12866 1.00000
  Hg6 Hg 0.12866 0.12866 0.61403 1.00000
  Hg7 Hg 0.12866 0.61403 0.12866 1.00000
  Hg8 Hg 0.61403 0.12866 0.12866 1.00000
  Hg9 Hg 0.62317 0.62317 0.13049 1.00000
  Hg10 Hg 0.62317 0.62317 0.62317 1.00000
  Hg11 Hg 0.62317 0.13049 0.62317 1.00000
  Hg12 Hg 0.13049 0.62317 0.62317 1.00000
  Hg13 Hg 0.37683 0.37683 0.37683 1.00000
  Hg14 Hg 0.37683 0.37683 0.86951 1.00000
  Hg15 Hg 0.37683 0.86951 0.37683 1.00000
  Hg16 Hg 0.86951 0.37683 0.37683 1.00000

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