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Pr2H7Ir4

Alexandria ALEX

Alex-ID: agm073032243 · Space group: R3m (#160)

Basic Information

Formula
Pr2H7Ir4
Alex-ID
agm073032243
Elements
3
Sites
13
Space group
R3m (#160)
Crystal system
trigonal
Volume
144.04
ų
Cell a
5.8232
Å
Cell b
5.8232
Å
Cell c
5.8232
Å
α angle
61.41
°
β angle
61.41
°
γ angle
61.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2H7Ir4
Pr
2.00 · 15.4%
H
7.00 · 53.8%
Ir
4.00 · 30.8%

Energy & Stability

Energy above hull
0.2851
eV/atom
Formation energy
-0.2571
eV/atom
Corrected total energy
-71.0327
eV
Raw total energy
-71.0327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1073
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C7_50_spg216

Decomposition

PrIr3 PrH6Ir Ir

Computed at

2024-10-28 23:58:16

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: agm073032243).

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 agm073032243
data_agm073032243
_cell_length_a     5.82316
_cell_length_b     5.82316
_cell_length_c     5.82316
_cell_angle_alpha  61.40810
_cell_angle_beta   61.40810
_cell_angle_gamma  61.40810
_cell_volume       144.04071
_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 0.26560 0.26560 0.26560 1.00000
  Pr2 Pr 0.00474 0.00474 0.00474 1.00000
  H1 H 0.83785 0.47653 0.83785 1.00000
  H2 H 0.47653 0.83785 0.83785 1.00000
  H3 H 0.83785 0.83785 0.47653 1.00000
  H4 H 0.78045 0.39187 0.39187 1.00000
  H5 H 0.39187 0.39187 0.78045 1.00000
  H6 H 0.39187 0.78045 0.39187 1.00000
  H7 H 0.83733 0.83733 0.83733 1.00000
  Ir1 Ir 0.61906 0.12718 0.61906 1.00000
  Ir2 Ir 0.12718 0.61906 0.61906 1.00000
  Ir3 Ir 0.61906 0.61906 0.12718 1.00000
  Ir4 Ir 0.62016 0.62016 0.62016 1.00000
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