Navigation

HEAS Data Platform · Materials Science Database

RbPr3H

Alexandria ALEX

Alex-ID: agm073032050 · Space group: Immm (#71)

Basic Information

Formula
RbPr3H
Alex-ID
agm073032050
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
160.59
ų
Cell a
6.7266
Å
Cell b
6.7266
Å
Cell c
6.7266
Å
α angle
135.81
°
β angle
129.54
°
γ angle
69.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPr3H
Rb
1.00 · 20.0%
Pr
3.00 · 60.0%
H
1.00 · 20.0%

Energy & Stability

Energy above hull
0.4212
eV/atom
Formation energy
0.2089
eV/atom
Corrected total energy
-17.5146
eV
Raw total energy
-17.5146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1059
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6308_spg160

Decomposition

PrH2 Rb Pr

Computed at

2024-10-29 02:38:35

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: agm073032050).

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 agm073032050
data_agm073032050
_cell_length_a     6.72656
_cell_length_b     6.72656
_cell_length_c     6.72656
_cell_angle_alpha  135.80776
_cell_angle_beta   129.54156
_cell_angle_gamma  69.28972
_cell_volume       160.58519
_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
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.73823 0.23823 0.50000 1.00000
  Pr2 Pr 0.26177 0.76177 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.00000 1.00000
  H1 H 0.50000 0.00000 0.50000 1.00000
Get direct link