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Rb(Pr2H)4

Alexandria ALEX

Alex-ID: agm098034002 · Space group: P1 (#1)

Basic Information

Formula
Rb(Pr2H)4
Alex-ID
agm098034002
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
375.32
ų
Cell a
3.8185
Å
Cell b
10.5661
Å
Cell c
10.7663
Å
α angle
120.23
°
β angle
90.02
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(Pr2H)4
Rb
1.00 · 7.7%
Pr
8.00 · 61.5%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1562
eV/atom
Formation energy
-0.1705
eV/atom
Corrected total energy
-54.4140
eV
Raw total energy
-54.4140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
9.6878
Total magnetisation
0.5092
μB

Additional Information

Prototype ID

AB4C8_886_spg6

Decomposition

PrH2 Rb Pr

Computed at

2025-06-16 00:05:57

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: agm098034002).

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 agm098034002
data_agm098034002
_cell_length_a     3.81852
_cell_length_b     10.56609
_cell_length_c     10.76627
_cell_angle_alpha  120.22845
_cell_angle_beta   90.01891
_cell_angle_gamma  90.06159
_cell_volume       375.31867
_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 0.30160 0.01126 0.99031 1.00000
  Pr1 Pr 0.26562 0.99158 0.34177 1.00000
  Pr2 Pr 0.26328 0.38975 0.03246 1.00000
  Pr3 Pr 0.26884 0.36090 0.68688 1.00000
  Pr4 Pr 0.26529 0.66220 0.62268 1.00000
  Pr5 Pr 0.76791 0.33796 0.36361 1.00000
  Pr6 Pr 0.76403 0.68554 0.33482 1.00000
  Pr7 Pr 0.76841 0.65868 0.97236 1.00000
  Pr8 Pr 0.76893 0.04617 0.66267 1.00000
  H1 H 0.26816 0.63062 0.82578 1.00000
  H2 H 0.76401 0.52717 0.08973 1.00000
  H3 H 0.76517 0.59172 0.48852 1.00000
  H4 H 0.26874 0.10643 0.58841 1.00000
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