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RbMg2H

Alexandria ALEX

Alex-ID: agm073029976 · Space group: Cmcm (#63)

Basic Information

Formula
RbMg2H
Alex-ID
agm073029976
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
202.91
ų
Cell a
10.1642
Å
Cell b
10.1642
Å
Cell c
5.5678
Å
α angle
90.00
°
β angle
90.00
°
γ angle
159.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMg2H
Rb
2.00 · 25.0%
Mg
4.00 · 50.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1791
eV/atom
Formation energy
0.0434
eV/atom
Corrected total energy
-14.4455
eV
Raw total energy
-14.4455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1382
eV
DOS at Fermi level
1.5148
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_537_spg63

Decomposition

Rb4Mg3H10 Rb Mg

Computed at

2024-10-29 01:44:19

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: agm073029976).

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 agm073029976
data_agm073029976
_cell_length_a     10.16420
_cell_length_b     10.16420
_cell_length_c     5.56783
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  159.34433
_cell_volume       202.90893
_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 0.70441 0.29559 0.75000 1.00000
  Rb2 Rb 0.29559 0.70441 0.25000 1.00000
  Mg1 Mg 0.96158 0.03842 0.25000 1.00000
  Mg2 Mg 0.03842 0.96158 0.75000 1.00000
  Mg3 Mg 0.58519 0.41481 0.25000 1.00000
  Mg4 Mg 0.41481 0.58519 0.75000 1.00000
  H1 H 0.68311 0.31689 0.25000 1.00000
  H2 H 0.31689 0.68311 0.75000 1.00000
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