Navigation

HEAS Data Platform · Materials Science Database

PrH12Rh5

Alexandria ALEX

Alex-ID: agm006559285 · Space group: P-1 (#2)

Basic Information

Formula
PrH12Rh5
Alex-ID
agm006559285
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
150.53
ų
Cell a
5.6858
Å
Cell b
6.0464
Å
Cell c
5.4526
Å
α angle
66.03
°
β angle
67.56
°
γ angle
65.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrH12Rh5
Pr
1.00 · 5.6%
H
12.00 · 66.7%
Rh
5.00 · 27.8%

Energy & Stability

Energy above hull
0.0667
eV/atom
Formation energy
-0.2031
eV/atom
Corrected total energy
-84.0739
eV
Raw total energy
-84.0739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
2.3626
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_340_spg2

Decomposition

H8Rh3 PrH5Rh Rh

Computed at

2024-02-26 10:35:50

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: agm006559285).

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 agm006559285
data_agm006559285
_cell_length_a     5.68585
_cell_length_b     6.04638
_cell_length_c     5.45257
_cell_angle_alpha  66.02654
_cell_angle_beta   67.55880
_cell_angle_gamma  65.38158
_cell_volume       150.53266
_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 0.50000 0.00000 0.50000 1.00000
  H1 H 0.65968 0.59296 0.87934 1.00000
  H2 H 0.34032 0.40704 0.12066 1.00000
  H3 H 0.98561 0.27617 0.08696 1.00000
  H4 H 0.01439 0.72383 0.91304 1.00000
  H5 H 0.32780 0.26350 0.81283 1.00000
  H6 H 0.67220 0.73650 0.18717 1.00000
  H7 H 0.32662 0.63811 0.58491 1.00000
  H8 H 0.67338 0.36189 0.41509 1.00000
  H9 H 0.97311 0.27759 0.63730 1.00000
  H10 H 0.02689 0.72241 0.36270 1.00000
  H11 H 0.32166 0.92977 0.02534 1.00000
  H12 H 0.67834 0.07023 0.97466 1.00000
  Rh1 Rh 0.56326 0.37651 0.76986 1.00000
  Rh2 Rh 0.43674 0.62349 0.23014 1.00000
  Rh3 Rh 0.98496 0.49479 0.25589 1.00000
  Rh4 Rh 0.01504 0.50521 0.74411 1.00000
  Rh5 Rh 0.00000 0.00000 0.00000 1.00000
Get direct link