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PrH7Ir2

Alexandria ALEX

Alex-ID: agm006201709 · Space group: Cm (#8)

Basic Information

Formula
PrH7Ir2
Alex-ID
agm006201709
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
91.96
ų
Cell a
9.8709
Å
Cell b
3.7239
Å
Cell c
11.2510
Å
α angle
34.16
°
β angle
23.34
°
γ angle
41.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrH7Ir2
Pr
1.00 · 10.0%
H
7.00 · 70.0%
Ir
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2438
eV/atom
Formation energy
-0.2168
eV/atom
Corrected total energy
-47.3524
eV
Raw total energy
-47.3524
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0728
eV
DOS at Fermi level
2.0780
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_328_spg2

Decomposition

PrH6Ir Ir H2

Computed at

2023-12-01 16:55:24

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: agm006201709).

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 agm006201709
data_agm006201709
_cell_length_a     9.87093
_cell_length_b     3.72388
_cell_length_c     11.25101
_cell_angle_alpha  34.15787
_cell_angle_beta   23.33816
_cell_angle_gamma  41.06159
_cell_volume       91.95942
_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 0.80158 0.96715 0.18201 1.00000
  H1 H 0.45435 0.25796 0.54333 1.00000
  H2 H 0.22233 0.17587 0.16195 1.00000
  H3 H 0.82491 0.88588 0.39567 1.00000
  H4 H 0.15417 0.01043 0.68246 1.00000
  H5 H 0.55367 0.06025 0.14289 1.00000
  H6 H 0.53159 0.05832 0.76138 1.00000
  H7 H 0.87357 0.96643 0.72445 1.00000
  Ir1 Ir 0.88320 0.49038 0.70702 1.00000
  Ir2 Ir 0.20061 0.62735 0.19884 1.00000
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