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HoThIr2

Alexandria ALEX

Alex-ID: agm079019669 · Space group: P2/c (#13)

Basic Information

Formula
HoThIr2
Alex-ID
agm079019669
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
359.06
ų
Cell a
5.7087
Å
Cell b
5.6822
Å
Cell c
11.4511
Å
α angle
90.00
°
β angle
104.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoThIr2
Ho
4.00 · 25.0%
Th
4.00 · 25.0%
Ir
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0207
eV/atom
Formation energy
-0.9071
eV/atom
Corrected total energy
-133.4047
eV
Raw total energy
-133.4047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
7.7904
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_153_spg13

Decomposition

HoThIr2

Computed at

2025-01-09 15:24:55

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: agm079019669).

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 agm079019669
data_agm079019669
_cell_length_a     5.70872
_cell_length_b     5.68221
_cell_length_c     11.45106
_cell_angle_alpha  90.00000
_cell_angle_beta   104.84227
_cell_angle_gamma  90.00000
_cell_volume       359.05753
_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 0.80388 0.37297 0.35475 1.00000
  Ho2 Ho 0.19612 0.62703 0.64525 1.00000
  Ho3 Ho 0.19612 0.37297 0.14525 1.00000
  Ho4 Ho 0.80388 0.62703 0.85475 1.00000
  Th1 Th 0.69578 0.12790 0.64048 1.00000
  Th2 Th 0.30422 0.87210 0.35952 1.00000
  Th3 Th 0.30422 0.12790 0.85952 1.00000
  Th4 Th 0.69578 0.87210 0.14048 1.00000
  Ir1 Ir 0.83248 0.12737 0.90703 1.00000
  Ir2 Ir 0.16752 0.87263 0.09297 1.00000
  Ir3 Ir 0.16752 0.12737 0.59297 1.00000
  Ir4 Ir 0.83248 0.87263 0.40703 1.00000
  Ir5 Ir 0.66875 0.62695 0.58796 1.00000
  Ir6 Ir 0.33125 0.37305 0.41204 1.00000
  Ir7 Ir 0.33125 0.62695 0.91204 1.00000
  Ir8 Ir 0.66875 0.37305 0.08796 1.00000
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