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RbMgInH4

Alexandria ALEX

Alex-ID: agm006834081 · Space group: C2/c (#15)

Basic Information

Formula
RbMgInH4
Alex-ID
agm006834081
Elements
4
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
231.60
ų
Cell a
6.6207
Å
Cell b
6.6207
Å
Cell c
7.6036
Å
α angle
69.43
°
β angle
69.43
°
γ angle
114.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMgInH4
Rb
2.00 · 14.3%
Mg
2.00 · 14.3%
In
2.00 · 14.3%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1962
eV/atom
Formation energy
-0.0424
eV/atom
Corrected total energy
-37.1754
eV
Raw total energy
-37.1754
eV

Electronic Structure

Indirect band gap
0.8391
eV
Direct band gap
1.3749
eV
DOS at Fermi level
-0.0485
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_1397_spg15

Decomposition

RbMgH3 RbH7 MgH6 In

Computed at

2024-01-27 14:52:50.545472

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: agm006834081).

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 agm006834081
data_agm006834081
_cell_length_a     6.62071
_cell_length_b     6.62071
_cell_length_c     7.60361
_cell_angle_alpha  69.43447
_cell_angle_beta   69.43447
_cell_angle_gamma  114.26766
_cell_volume       231.59937
_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 0.12957 0.87043 0.75000 1.00000
  Rb2 Rb 0.87043 0.12957 0.25000 1.00000
  Mg1 Mg 0.47711 0.52289 0.75000 1.00000
  Mg2 Mg 0.52289 0.47711 0.25000 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.50000 0.50000 1.00000
  H1 H 0.60264 0.32488 0.08557 1.00000
  H2 H 0.67512 0.39736 0.41443 1.00000
  H3 H 0.15163 0.27836 0.43503 1.00000
  H4 H 0.72164 0.84837 0.06497 1.00000
  H5 H 0.84837 0.72164 0.56497 1.00000
  H6 H 0.27836 0.15163 0.93503 1.00000
  H7 H 0.39736 0.67512 0.91443 1.00000
  H8 H 0.32488 0.60264 0.58557 1.00000
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