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Rb2NaMgH5

Alexandria ALEX

Alex-ID: agm005158341 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Rb2NaMgH5
Alex-ID
agm005158341
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
328.68
ų
Cell a
3.6860
Å
Cell b
7.5959
Å
Cell c
12.1009
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2NaMgH5
Rb
4.00 · 22.2%
Na
2.00 · 11.1%
Mg
2.00 · 11.1%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0594
eV/atom
Formation energy
-0.2390
eV/atom
Corrected total energy
-46.3978
eV
Raw total energy
-46.3978
eV

Electronic Structure

Indirect band gap
3.2655
eV
Direct band gap
3.3076
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

Rb2MgH4 NaH

Computed at

2023-01-07 21:20:35.848637

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: agm005158341).

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 agm005158341
data_agm005158341
_cell_length_a     3.68601
_cell_length_b     7.59594
_cell_length_c     12.10086
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.04182
_cell_volume       328.68441
_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 0.84357 0.68714 0.81986 1.00000
  Rb2 Rb 0.09868 0.19737 0.68351 1.00000
  Rb3 Rb 0.15643 0.31286 0.31986 1.00000
  Rb4 Rb 0.90132 0.80263 0.18351 1.00000
  Na1 Na 0.80294 0.60588 0.52989 1.00000
  Na2 Na 0.19706 0.39412 0.02989 1.00000
  Mg1 Mg 0.52578 0.05156 0.94352 1.00000
  Mg2 Mg 0.47422 0.94844 0.44352 1.00000
  H1 H 0.39757 0.79515 0.99895 1.00000
  H2 H 0.65749 0.31498 0.90394 1.00000
  H3 H 0.48785 0.97571 0.79604 1.00000
  H4 H 0.28615 0.57231 0.64688 1.00000
  H5 H 0.96016 0.92031 0.50138 1.00000
  H6 H 0.60243 0.20485 0.49895 1.00000
  H7 H 0.34251 0.68502 0.40394 1.00000
  H8 H 0.51215 0.02429 0.29604 1.00000
  H9 H 0.71385 0.42769 0.14688 1.00000
  H10 H 0.03984 0.07969 0.00138 1.00000
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