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PrH6Rh5

Alexandria ALEX

Alex-ID: agm006574802 · Space group: P-1 (#2)

Basic Information

Formula
PrH6Rh5
Alex-ID
agm006574802
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
122.07
ų
Cell a
4.4013
Å
Cell b
6.3234
Å
Cell c
5.6676
Å
α angle
122.03
°
β angle
89.31
°
γ angle
110.64
°

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
0.1100
eV/atom
Formation energy
-0.2265
eV/atom
Corrected total energy
-63.6970
eV
Raw total energy
-63.6970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
5.3526
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_116_spg2

Decomposition

H8Rh3 PrH5Rh Rh

Computed at

2024-02-28 18:25:59.928715

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: agm006574802).

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 agm006574802
data_agm006574802
_cell_length_a     4.40127
_cell_length_b     6.32344
_cell_length_c     5.66762
_cell_angle_alpha  122.02692
_cell_angle_beta   89.31376
_cell_angle_gamma  110.63628
_cell_volume       122.06861
_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 0.38247 0.78806 0.01039 1.00000
  H2 H 0.34609 0.79391 0.58133 1.00000
  H3 H 0.24373 0.34246 0.82122 1.00000
  H4 H 0.75627 0.65754 0.17878 1.00000
  H5 H 0.65391 0.20609 0.41867 1.00000
  H6 H 0.61753 0.21194 0.98961 1.00000
  Rh1 Rh 0.73157 0.45952 0.35353 1.00000
  Rh2 Rh 0.32312 0.64840 0.21164 1.00000
  Rh3 Rh 0.00000 0.00000 0.50000 1.00000
  Rh4 Rh 0.67688 0.35160 0.78836 1.00000
  Rh5 Rh 0.26843 0.54048 0.64647 1.00000
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