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HoP2Ir5

Alexandria ALEX

Alex-ID: agm005960239 · Space group: Immm (#71)

Basic Information

Formula
HoP2Ir5
Alex-ID
agm005960239
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
125.79
ų
Cell a
3.9194
Å
Cell b
6.1251
Å
Cell c
6.1251
Å
α angle
68.02
°
β angle
71.34
°
γ angle
71.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoP2Ir5
Ho
1.00 · 12.5%
P
2.00 · 25.0%
Ir
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-0.6588
eV/atom
Corrected total energy
-64.9736
eV
Raw total energy
-64.9736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
3.7560
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_53_spg71

Decomposition

Ho7P12Ir17 Ho6P13Ir20 Ir

Computed at

2023-09-03 14:46:44

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: agm005960239).

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 agm005960239
data_agm005960239
_cell_length_a     3.91940
_cell_length_b     6.12507
_cell_length_c     6.12507
_cell_angle_alpha  68.01751
_cell_angle_beta   71.34026
_cell_angle_gamma  71.34025
_cell_volume       125.78657
_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 0.00000 0.00000 1.00000
  P1 P 0.75200 0.74800 0.74800 1.00000
  P2 P 0.24800 0.25200 0.25200 1.00000
  Ir1 Ir 0.00000 0.50000 0.50000 1.00000
  Ir2 Ir 0.64639 0.55979 0.14742 1.00000
  Ir3 Ir 0.35361 0.44021 0.85258 1.00000
  Ir4 Ir 0.35361 0.85258 0.44021 1.00000
  Ir5 Ir 0.64639 0.14742 0.55979 1.00000
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