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Rb2Mo2H5

Alexandria ALEX

Alex-ID: agm007131682 · Space group: Imm2 (#44)

Basic Information

Formula
Rb2Mo2H5
Alex-ID
agm007131682
Elements
3
Sites
18
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
313.09
ų
Cell a
9.5185
Å
Cell b
9.5185
Å
Cell c
9.5185
Å
α angle
147.58
°
β angle
137.04
°
γ angle
54.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Mo2H5
Rb
4.00 · 22.2%
Mo
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.4398
eV/atom
Formation energy
0.2241
eV/atom
Corrected total energy
-75.5579
eV
Raw total energy
-75.5579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0217
eV
DOS at Fermi level
6.5545
Total magnetisation
1.0545
μB

Additional Information

Prototype ID

A2B2C5_1499_spg44

Decomposition

Rb3MoH8 Mo RbH

Computed at

2024-01-27 22:51:48.804449

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: agm007131682).

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 agm007131682
data_agm007131682
_cell_length_a     9.51855
_cell_length_b     9.51855
_cell_length_c     9.51855
_cell_angle_alpha  147.57531
_cell_angle_beta   137.03524
_cell_angle_gamma  54.83942
_cell_volume       313.08737
_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 0.24891 0.79515 0.45376 1.00000
  Rb2 Rb 0.28396 0.60286 0.68110 1.00000
  Rb3 Rb 0.07825 0.39714 0.68110 1.00000
  Rb4 Rb 0.65860 0.20485 0.45376 1.00000
  Mo1 Mo 0.94845 0.08614 0.86231 1.00000
  Mo2 Mo 0.77617 0.91386 0.86231 1.00000
  Mo3 Mo 0.68297 0.50000 0.18297 1.00000
  Mo4 Mo 0.60385 0.00000 0.60385 1.00000
  H1 H 0.02310 0.97367 0.65064 1.00000
  H2 H 0.67697 0.02633 0.04943 1.00000
  H3 H 0.02310 0.37246 0.04943 1.00000
  H4 H 0.67697 0.62754 0.65064 1.00000
  H5 H 0.48815 0.40729 0.08086 1.00000
  H6 H 0.17348 0.06127 0.11221 1.00000
  H7 H 0.05093 0.93873 0.11221 1.00000
  H8 H 0.67357 0.59271 0.08086 1.00000
  H9 H 0.46854 0.68319 0.15173 1.00000
  H10 H 0.46854 0.31681 0.78535 1.00000
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