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Pr8HRh5

Alexandria ALEX

Alex-ID: agm006103602 · Space group: I-4 (#82)

Basic Information

Formula
Pr8HRh5
Alex-ID
agm006103602
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
353.65
ų
Cell a
7.7173
Å
Cell b
7.7173
Å
Cell c
7.7173
Å
α angle
110.19
°
β angle
108.03
°
γ angle
110.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8HRh5
Pr
8.00 · 57.1%
H
1.00 · 7.1%
Rh
5.00 · 35.7%

Energy & Stability

Energy above hull
0.0532
eV/atom
Formation energy
-0.5477
eV/atom
Corrected total energy
-85.9367
eV
Raw total energy
-85.9367
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
5.1311
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Pr3Rh2 PrH2

Computed at

2023-07-10 13:06:14.950604

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: agm006103602).

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 agm006103602
data_agm006103602
_cell_length_a     7.71732
_cell_length_b     7.71732
_cell_length_c     7.71732
_cell_angle_alpha  110.19484
_cell_angle_beta   108.03348
_cell_angle_gamma  110.19484
_cell_volume       353.64999
_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 0.13667 0.74690 0.99033 1.00000
  Pr2 Pr 0.00967 0.14634 0.75657 1.00000
  Pr3 Pr 0.72029 0.24018 0.35333 1.00000
  Pr4 Pr 0.64667 0.36695 0.88685 1.00000
  Pr5 Pr 0.51990 0.63305 0.27971 1.00000
  Pr6 Pr 0.61023 0.85366 0.86333 1.00000
  Pr7 Pr 0.24343 0.25310 0.38977 1.00000
  Pr8 Pr 0.11315 0.75982 0.48010 1.00000
  H1 H 0.25000 0.50000 0.75000 1.00000
  Rh1 Rh 0.00941 0.37025 0.13202 1.00000
  Rh2 Rh 0.86798 0.87738 0.23822 1.00000
  Rh3 Rh 0.76178 0.62975 0.63916 1.00000
  Rh4 Rh 0.50000 0.00000 0.50000 1.00000
  Rh5 Rh 0.36084 0.12262 0.99059 1.00000
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