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RbAs2H7

Alexandria ALEX

Alex-ID: agm006201629 · Space group: P1 (#1)

Basic Information

Formula
RbAs2H7
Alex-ID
agm006201629
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
170.60
ų
Cell a
4.6579
Å
Cell b
7.1475
Å
Cell c
8.9251
Å
α angle
112.42
°
β angle
49.37
°
γ angle
130.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAs2H7
H
7.00 · 70.0%
As
2.00 · 20.0%
Rb
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0235
eV/atom
Formation energy
-0.1358
eV/atom
Corrected total energy
-34.3023
eV
Raw total energy
-34.3023
eV

Electronic Structure

Indirect band gap
1.8404
eV
Direct band gap
2.0030
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1158_spg1

Decomposition

RbAsH2 Rb3As7 AsH9

Computed at

2023-10-16 17:50:17

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: agm006201629).

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 agm006201629
data_agm006201629
_cell_length_a     4.65788
_cell_length_b     7.14754
_cell_length_c     8.92513
_cell_angle_alpha  112.42096
_cell_angle_beta   49.36576
_cell_angle_gamma  130.65192
_cell_volume       170.60325
_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
  H1 H 0.58779 0.77363 0.62797 1.00000
  H2 H 0.32717 0.99951 0.64539 1.00000
  H3 H 0.76203 0.38200 0.52699 1.00000
  H4 H 0.98022 0.76398 0.99108 1.00000
  H5 H 0.57857 0.77589 0.31507 1.00000
  H6 H 0.76294 0.75338 0.53214 1.00000
  H7 H 0.78504 0.30980 0.73845 1.00000
  As1 As 0.40197 0.24592 0.73656 1.00000
  As2 As 0.55982 0.77908 0.14903 1.00000
  Rb1 Rb 0.48685 0.27421 0.20549 1.00000
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