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RbPm2H7

Alexandria ALEX

Alex-ID: agm006201832 · Space group: P1 (#1)

Basic Information

Formula
RbPm2H7
Alex-ID
agm006201832
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
139.19
ų
Cell a
5.0743
Å
Cell b
3.8785
Å
Cell c
11.5285
Å
α angle
123.02
°
β angle
76.83
°
γ angle
131.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPm2H7
H
7.00 · 70.0%
Rb
1.00 · 10.0%
Pm
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1122
eV/atom
Formation energy
-0.4713
eV/atom
Corrected total energy
-37.8601
eV
Raw total energy
-37.8601
eV

Electronic Structure

Indirect band gap
0.5668
eV
Direct band gap
1.1913
eV
DOS at Fermi level
-0.0397
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_422_spg1

Decomposition

PmH3 RbH

Computed at

2023-12-02 07:47:50

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: agm006201832).

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 agm006201832
data_agm006201832
_cell_length_a     5.07430
_cell_length_b     3.87848
_cell_length_c     11.52853
_cell_angle_alpha  123.02178
_cell_angle_beta   76.82936
_cell_angle_gamma  131.51670
_cell_volume       139.19148
_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
  H1 H 0.07290 0.00601 0.41118 1.00000
  H2 H 0.80845 0.72338 0.57285 1.00000
  H3 H 0.38666 0.38791 0.77758 1.00000
  H4 H 0.13381 0.31506 0.21442 1.00000
  H5 H 0.31752 0.86148 0.50125 1.00000
  H6 H 0.61219 0.28612 0.21265 1.00000
  H7 H 0.88974 0.41553 0.78614 1.00000
  Rb1 Rb 0.99996 0.35121 0.99762 1.00000
  Pm1 Pm 0.30258 0.60342 0.64880 1.00000
  Pm2 Pm 0.70857 0.10726 0.34568 1.00000
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