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Pr2H5Ir2

Alexandria ALEX

Alex-ID: agm006281176 · Space group: P-1 (#2)

Basic Information

Formula
Pr2H5Ir2
Alex-ID
agm006281176
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
118.52
ų
Cell a
4.5090
Å
Cell b
6.3230
Å
Cell c
4.2547
Å
α angle
88.88
°
β angle
92.52
°
γ angle
102.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2H5Ir2
Pr
2.00 · 22.2%
H
5.00 · 55.6%
Ir
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1361
eV/atom
Formation energy
-0.5057
eV/atom
Corrected total energy
-48.0396
eV
Raw total energy
-48.0396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3869
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_520_spg2

Decomposition

PrH2 PrH3Ir PrIr2

Computed at

2024-02-23 01:50:24

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: agm006281176).

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 agm006281176
data_agm006281176
_cell_length_a     4.50898
_cell_length_b     6.32304
_cell_length_c     4.25466
_cell_angle_alpha  88.87530
_cell_angle_beta   92.52080
_cell_angle_gamma  102.01629
_cell_volume       118.52266
_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
  Pr1 Pr 0.31881 0.71995 0.76105 1.00000
  Pr2 Pr 0.68119 0.28005 0.23895 1.00000
  H1 H 0.47624 0.10034 0.72799 1.00000
  H2 H 0.52376 0.89966 0.27201 1.00000
  H3 H 0.07527 0.61874 0.24942 1.00000
  H4 H 0.92473 0.38126 0.75058 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.82345 0.78273 0.25051 1.00000
  Ir2 Ir 0.17655 0.21727 0.74949 1.00000
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