Navigation

HEAS Data Platform · Materials Science Database

PrP(HRh)2

Alexandria ALEX

Alex-ID: agm004746902 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
PrP(HRh)2
Alex-ID
agm004746902
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
167.56
ų
Cell a
5.5640
Å
Cell b
5.8323
Å
Cell c
5.1715
Å
α angle
93.23
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrP(HRh)2
Pr
2.00 · 16.7%
P
2.00 · 16.7%
H
4.00 · 33.3%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1711
eV/atom
Formation energy
-0.6513
eV/atom
Corrected total energy
-70.5674
eV
Raw total energy
-70.5674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
5.3884
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_206_spg11

Decomposition

PrH4Rh Pr7P12Rh17 Pr6P13Rh20

Computed at

2022-07-11 22:31:05.048487

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: agm004746902).

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 agm004746902
data_agm004746902
_cell_length_a     5.56399
_cell_length_b     5.83233
_cell_length_c     5.17152
_cell_angle_alpha  93.22676
_cell_angle_beta   90.00370
_cell_angle_gamma  90.00053
_cell_volume       167.55514
_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 0.74999 0.36652 0.76617 1.00000
  Pr2 Pr 0.25001 0.63348 0.23383 1.00000
  P1 P 0.24999 0.18116 0.90781 1.00000
  P2 P 0.75001 0.81884 0.09219 1.00000
  H1 H 0.25004 0.24001 0.44341 1.00000
  H2 H 0.24998 0.68486 0.72196 1.00000
  H3 H 0.74996 0.75999 0.55659 1.00000
  H4 H 0.75002 0.31514 0.27804 1.00000
  Rh1 Rh 0.49699 0.11852 0.26116 1.00000
  Rh2 Rh 0.00304 0.11852 0.26116 1.00000
  Rh3 Rh 0.99696 0.88148 0.73884 1.00000
  Rh4 Rh 0.50301 0.88148 0.73884 1.00000
Get direct link