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Ho3CdHg7

Alexandria ALEX

Alex-ID: agm005995076 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ho3CdHg7
Alex-ID
agm005995076
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
657.83
ų
Cell a
3.5642
Å
Cell b
16.7036
Å
Cell c
11.1128
Å
α angle
90.00
°
β angle
90.00
°
γ angle
96.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3CdHg7
Ho
6.00 · 27.3%
Cd
2.00 · 9.1%
Hg
14.00 · 63.6%

Energy & Stability

Energy above hull
0.1926
eV/atom
Formation energy
-0.1287
eV/atom
Corrected total energy
-37.2032
eV
Raw total energy
-37.2032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
15.5449
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_169_spg63

Decomposition

Ho2CdHg3 HoHg3 HoCdHg2

Computed at

2023-08-11 16:53:15.393548

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: agm005995076).

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 agm005995076
data_agm005995076
_cell_length_a     3.56422
_cell_length_b     16.70357
_cell_length_c     11.11284
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  96.12457
_cell_volume       657.82983
_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 0.06327 0.12654 0.43383 1.00000
  Ho2 Ho 0.93673 0.87346 0.56617 1.00000
  Ho3 Ho 0.17656 0.35312 0.75000 1.00000
  Ho4 Ho 0.82344 0.64688 0.25000 1.00000
  Ho5 Ho 0.06327 0.12654 0.06617 1.00000
  Ho6 Ho 0.93673 0.87346 0.93383 1.00000
  Cd1 Cd 0.92029 0.84059 0.25000 1.00000
  Cd2 Cd 0.07971 0.15941 0.75000 1.00000
  Hg1 Hg 0.39136 0.78272 0.75000 1.00000
  Hg2 Hg 0.60864 0.21728 0.25000 1.00000
  Hg3 Hg 0.48537 0.97074 0.37606 1.00000
  Hg4 Hg 0.51463 0.02926 0.62394 1.00000
  Hg5 Hg 0.51463 0.02926 0.87606 1.00000
  Hg6 Hg 0.48537 0.97074 0.12394 1.00000
  Hg7 Hg 0.36976 0.73952 0.44642 1.00000
  Hg8 Hg 0.63024 0.26048 0.55358 1.00000
  Hg9 Hg 0.27291 0.54582 0.41967 1.00000
  Hg10 Hg 0.72709 0.45418 0.58033 1.00000
  Hg11 Hg 0.72709 0.45418 0.91967 1.00000
  Hg12 Hg 0.27291 0.54582 0.08033 1.00000
  Hg13 Hg 0.36976 0.73952 0.05358 1.00000
  Hg14 Hg 0.63024 0.26048 0.94642 1.00000
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