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Ho5In2HgIr2

Alexandria ALEX

Alex-ID: agm005143003 · Space group: P4/mbm (#127)

Basic Information

Formula
Ho5In2HgIr2
Alex-ID
agm005143003
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
510.50
ų
Cell a
3.6276
Å
Cell b
11.8629
Å
Cell c
11.8629
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5In2HgIr2
Ho
10.00 · 50.0%
In
4.00 · 20.0%
Hg
2.00 · 10.0%
Ir
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0951
eV/atom
Formation energy
-0.5768
eV/atom
Corrected total energy
-104.5647
eV
Raw total energy
-104.5647
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.9486
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

Ho5(In2Ir)2 Ho6Hg5Ir Ho2HgIr Ho5Ir3

Computed at

2022-07-14 20:28:15.400032

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: agm005143003).

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 agm005143003
data_agm005143003
_cell_length_a     3.62755
_cell_length_b     11.86291
_cell_length_c     11.86291
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       510.50030
_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 0.50000 0.20540 0.07550 1.00000
  Ho2 Ho 0.50000 0.79460 0.92450 1.00000
  Ho3 Ho 0.50000 0.07550 0.79460 1.00000
  Ho4 Ho 0.50000 0.70540 0.42450 1.00000
  Ho5 Ho 0.50000 0.92450 0.20540 1.00000
  Ho6 Ho 0.50000 0.29460 0.57550 1.00000
  Ho7 Ho 0.50000 0.57550 0.70540 1.00000
  Ho8 Ho 0.50000 0.42450 0.29460 1.00000
  Ho9 Ho 0.50000 0.50000 0.00000 1.00000
  Ho10 Ho 0.50000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.67478 0.17478 1.00000
  In2 In 0.00000 0.32522 0.82522 1.00000
  In3 In 0.00000 0.17478 0.32522 1.00000
  In4 In 0.00000 0.82522 0.67478 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.50000 0.50000 1.00000
  Ir1 Ir 0.00000 0.13229 0.63229 1.00000
  Ir2 Ir 0.00000 0.86771 0.36771 1.00000
  Ir3 Ir 0.00000 0.63229 0.86771 1.00000
  Ir4 Ir 0.00000 0.36771 0.13229 1.00000
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