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Ho2Si2IrRh

Alexandria ALEX

Alex-ID: agm064559386 · Space group: Pmc2_1 (#26)

Alexandria Database API

Basic Information

Formula
Ho2Si2IrRh
Alex-ID
agm064559386
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
215.06
ų
Cell a
4.2397
Å
Cell b
6.8642
Å
Cell c
7.3901
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Si2IrRh
Ho
4.00 · 33.3%
Si
4.00 · 33.3%
Ir
2.00 · 16.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0728
eV/atom
Corrected total energy
-85.3043
eV
Raw total energy
-85.3043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0439
eV
DOS at Fermi level
6.1603
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_619_spg26

Decomposition

Ho2Si2IrRh

Computed at

2024-09-13 13:04:34.141111

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: agm064559386).

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 agm064559386
data_agm064559386
_cell_length_a     4.23965
_cell_length_b     6.86418
_cell_length_c     7.39005
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       215.06355
_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 0.49983 0.06233 1.00000
  Ho2 Ho 0.00000 0.99983 0.93767 1.00000
  Ho3 Ho 0.50000 0.49933 0.43805 1.00000
  Ho4 Ho 0.50000 0.99933 0.56195 1.00000
  Si1 Si 0.00000 0.20297 0.35512 1.00000
  Si2 Si 0.00000 0.70297 0.64488 1.00000
  Si3 Si 0.50000 0.79650 0.14019 1.00000
  Si4 Si 0.50000 0.29650 0.85981 1.00000
  Ir1 Ir 0.50000 0.15623 0.18191 1.00000
  Ir2 Ir 0.50000 0.65623 0.81809 1.00000
  Rh1 Rh 0.00000 0.84514 0.31814 1.00000
  Rh2 Rh 0.00000 0.34514 0.68186 1.00000
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