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Pr2(H3Rh)3

Alexandria ALEX

Alex-ID: agm006202017 · Space group: C2/m (#12)

Basic Information

Formula
Pr2(H3Rh)3
Alex-ID
agm006202017
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
146.16
ų
Cell a
10.7687
Å
Cell b
3.7256
Å
Cell c
5.4276
Å
α angle
110.07
°
β angle
45.89
°
γ angle
99.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2(H3Rh)3
Pr
2.00 · 14.3%
Rh
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1465
eV/atom
Formation energy
-0.3884
eV/atom
Corrected total energy
-66.2180
eV
Raw total energy
-66.2180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0285
eV
DOS at Fermi level
3.0639
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_758_spg2

Decomposition

PrH4Rh PrH5Rh Rh

Computed at

2024-02-06 20:44:22

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: agm006202017).

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 agm006202017
data_agm006202017
_cell_length_a     10.76867
_cell_length_b     3.72565
_cell_length_c     5.42760
_cell_angle_alpha  110.06541
_cell_angle_beta   45.89243
_cell_angle_gamma  99.94970
_cell_volume       146.16123
_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 0.24280 0.64333 0.04524 1.00000
  Pr2 Pr 0.75720 0.35667 0.95476 1.00000
  Rh1 Rh 0.42671 0.89456 0.36199 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
  Rh3 Rh 0.57329 0.10544 0.63801 1.00000
  H1 H 0.03855 0.15637 0.27510 1.00000
  H2 H 0.79044 0.11207 0.42643 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.20956 0.88793 0.57357 1.00000
  H5 H 0.57245 0.57715 0.58437 1.00000
  H6 H 0.42755 0.42285 0.41563 1.00000
  H7 H 0.96145 0.84363 0.72490 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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