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Rb2Ac(GaH6)2

Alexandria ALEX

Alex-ID: agm095116601 · Space group: P1 (#1)

Basic Information

Formula
Rb2Ac(GaH6)2
Alex-ID
agm095116601
Elements
4
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
275.65
ų
Cell a
6.4561
Å
Cell b
5.8662
Å
Cell c
8.8615
Å
α angle
88.44
°
β angle
112.42
°
γ angle
115.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Ac(GaH6)2
Rb
2.00 · 11.8%
Ac
1.00 · 5.9%
Ga
2.00 · 11.8%
H
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1899
eV/atom
Formation energy
-0.1684
eV/atom
Corrected total energy
-53.8420
eV
Raw total energy
-53.8420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3176
eV
DOS at Fermi level
2.0460
Total magnetisation
0.7863
μB

Additional Information

Prototype ID

AB2C2D12_40_spg1

Decomposition

AcH3 RbGaH6 RbGaH4

Computed at

2025-05-27 23:23:02

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: agm095116601).

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 agm095116601
data_agm095116601
_cell_length_a     6.45608
_cell_length_b     5.86620
_cell_length_c     8.86151
_cell_angle_alpha  88.43807
_cell_angle_beta   112.42111
_cell_angle_gamma  115.71131
_cell_volume       275.64689
_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 0.55207 0.79652 0.32810 1.00000
  Rb2 Rb 0.36029 0.22543 0.65130 1.00000
  Ac1 Ac 0.89555 0.94835 0.93282 1.00000
  Ga1 Ga 0.14934 0.58002 0.89668 1.00000
  Ga2 Ga 0.65796 0.35022 0.09678 1.00000
  H1 H 0.58197 0.80777 0.65269 1.00000
  H2 H 0.65076 0.39487 0.27630 1.00000
  H3 H 0.99230 0.29771 0.75736 1.00000
  H4 H 0.17015 0.02599 0.29324 1.00000
  H5 H 0.01125 0.74174 0.75983 1.00000
  H6 H 0.29181 0.14534 0.29929 1.00000
  H7 H 0.43423 0.70219 0.90374 1.00000
  H8 H 0.36257 0.17743 0.96780 1.00000
  H9 H 0.16591 0.39357 0.05105 1.00000
  H10 H 0.76212 0.47861 0.94894 1.00000
  H11 H 0.18242 0.78855 0.05229 1.00000
  H12 H 0.77933 0.14567 0.13178 1.00000
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