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Rb2MgH6

Alexandria ALEX

Alex-ID: agm094842667 · Space group: Pc (#7)

Basic Information

Formula
Rb2MgH6
Alex-ID
agm094842667
Elements
3
Sites
18
Space group
Pc (#7)
Crystal system
monoclinic
Volume
368.56
ų
Cell a
7.8924
Å
Cell b
6.2633
Å
Cell c
9.1592
Å
α angle
90.00
°
β angle
125.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2MgH6
Rb
4.00 · 22.2%
Mg
2.00 · 11.1%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0541
eV/atom
Formation energy
-0.2073
eV/atom
Corrected total energy
-49.6674
eV
Raw total energy
-49.6674
eV

Electronic Structure

Indirect band gap
2.7096
eV
Direct band gap
2.8159
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_6499_spg7

Decomposition

RbH7 Rb2MgH4 Rb4Mg3H10

Computed at

2025-05-28 02:45:51

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: agm094842667).

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 agm094842667
data_agm094842667
_cell_length_a     7.89235
_cell_length_b     6.26335
_cell_length_c     9.15915
_cell_angle_alpha  90.00000
_cell_angle_beta   125.50772
_cell_angle_gamma  90.00000
_cell_volume       368.56367
_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 0.88728 0.99865 0.85740 1.00000
  Rb2 Rb 0.88728 0.00135 0.35740 1.00000
  Rb3 Rb 0.39841 0.43706 0.78603 1.00000
  Rb4 Rb 0.39841 0.56294 0.28603 1.00000
  Mg1 Mg 0.89999 0.49635 0.19515 1.00000
  Mg2 Mg 0.89999 0.50365 0.69515 1.00000
  H1 H 0.66515 0.58665 0.17775 1.00000
  H2 H 0.99818 0.25629 0.65464 1.00000
  H3 H 0.99818 0.74371 0.15464 1.00000
  H4 H 0.66515 0.41335 0.67775 1.00000
  H5 H 0.13686 0.39521 0.40717 1.00000
  H6 H 0.79609 0.74588 0.55071 1.00000
  H7 H 0.79609 0.25412 0.05071 1.00000
  H8 H 0.13686 0.60479 0.90717 1.00000
  H9 H 0.34937 0.06895 0.22124 1.00000
  H10 H 0.37548 0.06973 0.15411 1.00000
  H11 H 0.37548 0.93027 0.65411 1.00000
  H12 H 0.34937 0.93105 0.72124 1.00000
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