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Ho4HgIr

Alexandria ALEX

Alex-ID: agm005808966 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
Ho4HgIr
Alex-ID
agm005808966
Elements
3
Sites
24
Space group
F-43m (#216)
Crystal system
cubic
Volume
614.99
ų
Cell a
9.5454
Å
Cell b
9.5454
Å
Cell c
9.5454
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4HgIr
Ho
16.00 · 66.7%
Hg
4.00 · 16.7%
Ir
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5734
eV/atom
Corrected total energy
-123.9050
eV
Raw total energy
-123.9050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6141
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_183_spg216

Decomposition

Ho4HgIr

Computed at

2023-07-28 12:05:18.600332

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: agm005808966).

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 agm005808966
data_agm005808966
_cell_length_a     9.54541
_cell_length_b     9.54540
_cell_length_c     9.54540
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00002
_cell_angle_gamma  60.00002
_cell_volume       614.98975
_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 0.39882 0.39882 0.39882 1.00000
  Ho2 Ho 0.80356 0.39881 0.39881 1.00000
  Ho3 Ho 0.39882 0.80356 0.39882 1.00000
  Ho4 Ho 0.39882 0.39882 0.80356 1.00000
  Ho5 Ho 0.55992 0.55992 0.94008 1.00000
  Ho6 Ho 0.94008 0.94008 0.55992 1.00000
  Ho7 Ho 0.55992 0.94008 0.55992 1.00000
  Ho8 Ho 0.94008 0.55992 0.94008 1.00000
  Ho9 Ho 0.94008 0.55992 0.55992 1.00000
  Ho10 Ho 0.55992 0.94008 0.94008 1.00000
  Ho11 Ho 0.18817 0.18817 0.81183 1.00000
  Ho12 Ho 0.81183 0.81183 0.18817 1.00000
  Ho13 Ho 0.18817 0.81183 0.18817 1.00000
  Ho14 Ho 0.81183 0.18817 0.81183 1.00000
  Ho15 Ho 0.81183 0.18817 0.18817 1.00000
  Ho16 Ho 0.18817 0.81183 0.81183 1.00000
  Hg1 Hg 0.16517 0.16517 0.16517 1.00000
  Hg2 Hg 0.50450 0.16517 0.16517 1.00000
  Hg3 Hg 0.16517 0.50450 0.16517 1.00000
  Hg4 Hg 0.16517 0.16517 0.50450 1.00000
  Ir1 Ir 0.60773 0.60773 0.60773 1.00000
  Ir2 Ir 0.17682 0.60773 0.60773 1.00000
  Ir3 Ir 0.60773 0.17682 0.60773 1.00000
  Ir4 Ir 0.60773 0.60773 0.17682 1.00000
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