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RbMg2BiH8

Alexandria ALEX

Alex-ID: agm007441799 · Space group: P-1 (#2)

Basic Information

Formula
RbMg2BiH8
Alex-ID
agm007441799
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
198.27
ų
Cell a
5.5052
Å
Cell b
5.9838
Å
Cell c
6.6808
Å
α angle
103.30
°
β angle
93.27
°
γ angle
110.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMg2BiH8
Rb
1.00 · 8.3%
Mg
2.00 · 16.7%
Bi
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2612
eV/atom
Formation energy
0.0234
eV/atom
Corrected total energy
-33.6748
eV
Raw total energy
-33.6748
eV

Electronic Structure

Indirect band gap
1.2088
eV
Direct band gap
1.9114
eV
DOS at Fermi level
-0.0013
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1115_spg12

Decomposition

RbMgH3 MgH6 RbBi2 MgH2

Computed at

2024-02-09 12:11:06

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: agm007441799).

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 agm007441799
data_agm007441799
_cell_length_a     5.50522
_cell_length_b     5.98383
_cell_length_c     6.68080
_cell_angle_alpha  103.29630
_cell_angle_beta   93.26508
_cell_angle_gamma  110.53624
_cell_volume       198.27001
_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 0.50000 0.00000 0.50000 1.00000
  Mg1 Mg 0.31101 0.59667 0.92153 1.00000
  Mg2 Mg 0.68899 0.40333 0.07847 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  H1 H 0.48439 0.36560 0.82143 1.00000
  H2 H 0.60556 0.84583 0.84500 1.00000
  H3 H 0.96873 0.29414 0.87349 1.00000
  H4 H 0.51561 0.63440 0.17857 1.00000
  H5 H 0.03127 0.70586 0.12651 1.00000
  H6 H 0.39444 0.15417 0.15500 1.00000
  H7 H 0.86894 0.24015 0.22739 1.00000
  H8 H 0.13106 0.75985 0.77261 1.00000
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