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PrHRh

Alexandria ALEX

Alex-ID: agm003597948 · Space group: Pmma (#51)

Basic Information

Formula
PrHRh
Alex-ID
agm003597948
Elements
3
Sites
6
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
96.64
ų
Cell a
3.7835
Å
Cell b
5.0617
Å
Cell c
5.0463
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrHRh
Pr
2.00 · 33.3%
H
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0875
eV/atom
Formation energy
-0.5854
eV/atom
Corrected total energy
-34.2627
eV
Raw total energy
-34.2627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0145
eV
DOS at Fermi level
4.4259
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_203_spg51

Decomposition

PrH2 PrRh2

Computed at

2022-03-07 05:27:04.857643

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: agm003597948).

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 agm003597948
data_agm003597948
_cell_length_a     3.78350
_cell_length_b     5.06166
_cell_length_c     5.04633
_cell_angle_alpha  89.99870
_cell_angle_beta   90.00067
_cell_angle_gamma  89.99488
_cell_volume       96.64111
_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 0.31158 0.79949 0.14609 1.00000
  Pr2 Pr 0.31157 0.29950 0.64680 1.00000
  H1 H 0.81151 0.04949 0.39650 1.00000
  H2 H 0.81156 0.54948 0.39639 1.00000
  Rh1 Rh 0.81168 0.29955 0.12226 1.00000
  Rh2 Rh 0.81177 0.79963 0.67060 1.00000
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