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RbMg2H7

Alexandria ALEX

Alex-ID: agm003508310 · Space group: Cmmm (#65)

Basic Information

Formula
RbMg2H7
Alex-ID
agm003508310
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
117.17
ų
Cell a
3.8046
Å
Cell b
6.0901
Å
Cell c
6.0901
Å
α angle
123.86
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMg2H7
Rb
1.00 · 10.0%
Mg
2.00 · 20.0%
H
7.00 · 70.0%

Energy & Stability

Energy above hull
0.3831
eV/atom
Formation energy
0.1224
eV/atom
Corrected total energy
-25.6111
eV
Raw total energy
-25.6111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4389
eV
DOS at Fermi level
0.7471
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_226_spg65

Decomposition

MgH6 RbMgH3 MgH2

Computed at

2022-03-12 21:00:44.577922

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: agm003508310).

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 agm003508310
data_agm003508310
_cell_length_a     3.80460
_cell_length_b     6.09010
_cell_length_c     6.09012
_cell_angle_alpha  123.86321
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       117.17396
_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 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.50000 0.73602 0.26398 1.00000
  Mg2 Mg 0.50000 0.26398 0.73602 1.00000
  H1 H 0.00000 0.75157 0.24842 1.00000
  H2 H 0.00000 0.24843 0.75158 1.00000
  H3 H 0.50000 0.15475 0.38126 1.00000
  H4 H 0.50000 0.84525 0.61874 1.00000
  H5 H 0.50000 0.38126 0.15475 1.00000
  H6 H 0.50000 0.61874 0.84525 1.00000
  H7 H 0.50000 0.50000 0.50000 1.00000
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