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RbIn(CuH4)2

Alexandria ALEX

Alex-ID: agm007615216 · Space group: P1 (#1)

Basic Information

Formula
RbIn(CuH4)2
Alex-ID
agm007615216
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
162.56
ų
Cell a
5.0943
Å
Cell b
4.7432
Å
Cell c
8.1353
Å
α angle
68.11
°
β angle
81.09
°
γ angle
63.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbIn(CuH4)2
Rb
1.00 · 8.3%
In
1.00 · 8.3%
Cu
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0793
eV/atom
Formation energy
-0.0157
eV/atom
Corrected total energy
-38.1635
eV
Raw total energy
-38.1635
eV

Electronic Structure

Indirect band gap
1.9228
eV
Direct band gap
1.9619
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_2063_spg1

Decomposition

RbH9 RbH7 Cu In

Computed at

2024-02-09 06:12:25

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: agm007615216).

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 agm007615216
data_agm007615216
_cell_length_a     5.09429
_cell_length_b     4.74323
_cell_length_c     8.13531
_cell_angle_alpha  68.11068
_cell_angle_beta   81.08971
_cell_angle_gamma  63.04448
_cell_volume       162.56407
_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 0.82962 0.98945 0.76622 1.00000
  In1 In 0.31637 0.55477 0.21194 1.00000
  Cu1 Cu 0.24480 0.20303 0.04582 1.00000
  Cu2 Cu 0.85127 0.44831 0.27276 1.00000
  H1 H 0.49562 0.77450 0.56945 1.00000
  H2 H 0.53885 0.84993 0.14838 1.00000
  H3 H 0.44994 0.73041 0.66512 1.00000
  H4 H 0.42212 0.42647 0.99166 1.00000
  H5 H 0.63094 0.28601 0.39770 1.00000
  H6 H 0.19474 0.23382 0.85061 1.00000
  H7 H 0.97535 0.56722 0.39060 1.00000
  H8 H 0.92335 0.25070 0.13095 1.00000
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