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PrH6Rh5

Alexandria ALEX

Alex-ID: agm007339335 · Space group: C2/m (#12)

Basic Information

Formula
PrH6Rh5
Alex-ID
agm007339335
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
122.42
ų
Cell a
6.0444
Å
Cell b
6.0444
Å
Cell c
5.6584
Å
α angle
62.21
°
β angle
62.21
°
γ angle
43.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrH6Rh5
Pr
1.00 · 8.3%
H
6.00 · 50.0%
Rh
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1193
eV/atom
Formation energy
-0.2172
eV/atom
Corrected total energy
-63.5856
eV
Raw total energy
-63.5856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0510
eV
DOS at Fermi level
7.1264
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_30_spg12

Decomposition

H8Rh3 PrH5Rh Rh

Computed at

2024-06-24 12:12:27.785484

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: agm007339335).

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 agm007339335
data_agm007339335
_cell_length_a     6.04436
_cell_length_b     6.04436
_cell_length_c     5.65845
_cell_angle_alpha  62.21263
_cell_angle_beta   62.21263
_cell_angle_gamma  43.19081
_cell_volume       122.42100
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.39702 0.39702 0.20604 1.00000
  H2 H 0.16346 0.59850 0.75220 1.00000
  H3 H 0.59850 0.16346 0.75220 1.00000
  H4 H 0.40150 0.83654 0.24780 1.00000
  H5 H 0.83654 0.40150 0.24780 1.00000
  H6 H 0.60298 0.60298 0.79396 1.00000
  Rh1 Rh 0.31406 0.31406 0.56006 1.00000
  Rh2 Rh 0.72182 0.72182 0.90370 1.00000
  Rh3 Rh 0.00000 0.00000 0.50000 1.00000
  Rh4 Rh 0.27818 0.27818 0.09630 1.00000
  Rh5 Rh 0.68594 0.68594 0.43994 1.00000
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