Navigation

HEAS Data Platform · Materials Science Database

Rb3MnH5

Alexandria ALEX

Alex-ID: agm003566321 · Space group: I4/mcm (#140)

Basic Information

Formula
Rb3MnH5
Alex-ID
agm003566321
Elements
3
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
377.03
ų
Cell a
7.9230
Å
Cell b
7.9230
Å
Cell c
8.2135
Å
α angle
118.84
°
β angle
118.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3MnH5
Rb
6.00 · 33.3%
Mn
2.00 · 11.1%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0466
eV/atom
Formation energy
-0.1523
eV/atom
Corrected total energy
-59.2841
eV
Raw total energy
-59.2841
eV

Electronic Structure

Indirect band gap
1.6684
eV
Direct band gap
1.6684
eV
DOS at Fermi level
0.0000
Total magnetisation
9.9942
μB

Additional Information

Prototype ID

AB3C5_23_spg140

Decomposition

Rb3Mn2H9 Mn4H3 RbH

Computed at

2022-03-24 21:52:50.534142

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: agm003566321).

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 agm003566321
data_agm003566321
_cell_length_a     7.92295
_cell_length_b     7.92295
_cell_length_c     8.21347
_cell_angle_alpha  118.83667
_cell_angle_beta   118.83667
_cell_angle_gamma  90.00000
_cell_volume       377.02909
_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 0.68257 0.18257 1.00000 1.00000
  Rb2 Rb 0.31743 0.81743 0.00000 1.00000
  Rb3 Rb 0.81743 0.68257 0.00000 1.00000
  Rb4 Rb 0.18257 0.31743 1.00000 1.00000
  Rb5 Rb 0.25000 0.25000 0.50000 1.00000
  Rb6 Rb 0.75000 0.75000 0.50000 1.00000
  Mn1 Mn 0.75000 0.25000 0.50000 1.00000
  Mn2 Mn 0.25000 0.75000 0.50000 1.00000
  H1 H 0.96334 0.46334 0.67806 1.00000
  H2 H 0.71472 0.21472 0.67806 1.00000
  H3 H 0.21472 0.96334 0.67806 1.00000
  H4 H 0.46334 0.71472 0.67806 1.00000
  H5 H 0.03666 0.53666 0.32194 1.00000
  H6 H 0.28528 0.78528 0.32194 1.00000
  H7 H 0.78528 0.03666 0.32194 1.00000
  H8 H 0.53666 0.28528 0.32194 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
  H10 H 0.00000 0.00000 0.00000 1.00000
Get direct link