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RbMo2H7

Alexandria ALEX

Alex-ID: agm006201676 · Space group: P1 (#1)

Basic Information

Formula
RbMo2H7
Alex-ID
agm006201676
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
90.30
ų
Cell a
4.4542
Å
Cell b
3.2476
Å
Cell c
9.7923
Å
α angle
113.54
°
β angle
73.25
°
γ angle
135.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMo2H7
H
7.00 · 70.0%
Mo
2.00 · 20.0%
Rb
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2449
eV/atom
Formation energy
0.1053
eV/atom
Corrected total energy
-44.2546
eV
Raw total energy
-44.2546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1606
eV
DOS at Fermi level
2.1943
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1011_spg123

Decomposition

RbH9 MoH Rb3MoH8

Computed at

2023-12-02 06:58:41

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: agm006201676).

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 agm006201676
data_agm006201676
_cell_length_a     4.45416
_cell_length_b     3.24758
_cell_length_c     9.79229
_cell_angle_alpha  113.53914
_cell_angle_beta   73.25143
_cell_angle_gamma  135.94348
_cell_volume       90.30078
_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 0.97710 0.69027 0.38363 1.00000
  H2 H 0.35451 0.21828 0.54765 1.00000
  H3 H 0.50663 0.60957 0.75708 1.00000
  H4 H 0.98700 0.15687 0.24041 1.00000
  H5 H 0.95573 0.29735 0.50359 1.00000
  H6 H 0.48985 0.24981 0.25574 1.00000
  H7 H 0.97941 0.58925 0.76519 1.00000
  Mo1 Mo 0.48728 0.95932 0.64529 1.00000
  Mo2 Mo 0.49650 0.88679 0.36752 1.00000
  Rb1 Rb 0.99838 0.39988 0.00206 1.00000
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