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Rb3Mg2GeH9

Alexandria ALEX

Alex-ID: agm006723752 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Rb3Mg2GeH9
Alex-ID
agm006723752
Elements
4
Sites
15
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
216.61
ų
Cell a
5.8812
Å
Cell b
5.8812
Å
Cell c
7.2314
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Mg2GeH9
Rb
3.00 · 20.0%
Mg
2.00 · 13.3%
Ge
1.00 · 6.7%
H
9.00 · 60.0%

Energy & Stability

Energy above hull
0.1234
eV/atom
Formation energy
-0.1608
eV/atom
Corrected total energy
-42.2795
eV
Raw total energy
-42.2795
eV

Electronic Structure

Indirect band gap
0.7033
eV
Direct band gap
1.6666
eV
DOS at Fermi level
-0.0538
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D9_0_spg164

Decomposition

RbGeH3 RbMgH3

Computed at

2025-05-27 10:35:17

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: agm006723752).

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 agm006723752
data_agm006723752
_cell_length_a     5.88121
_cell_length_b     5.88121
_cell_length_c     7.23138
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       216.61370
_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 0.33333 0.66667 0.16510 1.00000
  Rb2 Rb 0.00000 0.00000 0.50000 1.00000
  Rb3 Rb 0.66667 0.33333 0.83490 1.00000
  Mg1 Mg 0.33333 0.66667 0.66050 1.00000
  Mg2 Mg 0.66667 0.33333 0.33950 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  H1 H 0.83177 0.16823 0.17130 1.00000
  H2 H 0.83177 0.66354 0.17130 1.00000
  H3 H 0.33646 0.16823 0.17130 1.00000
  H4 H 0.66354 0.83177 0.82870 1.00000
  H5 H 0.16823 0.33646 0.82870 1.00000
  H6 H 0.16823 0.83177 0.82870 1.00000
  H7 H 0.50000 0.00000 0.50000 1.00000
  H8 H 0.00000 0.50000 0.50000 1.00000
  H9 H 0.50000 0.50000 0.50000 1.00000
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