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Rb2In(CoH4)3

Alexandria ALEX

Alex-ID: agm006624271 · Space group: R-3m (#166)

Basic Information

Formula
Rb2In(CoH4)3
Alex-ID
agm006624271
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
169.54
ų
Cell a
6.2245
Å
Cell b
6.2245
Å
Cell c
6.2245
Å
α angle
59.74
°
β angle
59.74
°
γ angle
59.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2In(CoH4)3
Rb
2.00 · 11.1%
In
1.00 · 5.6%
Co
3.00 · 16.7%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0907
eV/atom
Formation energy
-0.0656
eV/atom
Corrected total energy
-66.1331
eV
Raw total energy
-66.1331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
4.1639
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_95_spg166

Decomposition

InH10 InH2 Rb2CoH7 CoH

Computed at

2024-02-26 10:34:50

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: agm006624271).

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 agm006624271
data_agm006624271
_cell_length_a     6.22455
_cell_length_b     6.22455
_cell_length_c     6.22455
_cell_angle_alpha  59.74356
_cell_angle_beta   59.74356
_cell_angle_gamma  59.74356
_cell_volume       169.53986
_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 0.38477 0.38477 0.38477 1.00000
  Rb2 Rb 0.61523 0.61523 0.61523 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  Co3 Co 0.00000 0.50000 0.00000 1.00000
  H1 H 0.68960 0.07864 0.68960 1.00000
  H2 H 0.09670 0.61368 0.09670 1.00000
  H3 H 0.61368 0.09670 0.09670 1.00000
  H4 H 0.07864 0.68960 0.68960 1.00000
  H5 H 0.09670 0.09670 0.61368 1.00000
  H6 H 0.68960 0.68960 0.07864 1.00000
  H7 H 0.31040 0.92136 0.31040 1.00000
  H8 H 0.90330 0.38632 0.90330 1.00000
  H9 H 0.38632 0.90330 0.90330 1.00000
  H10 H 0.92136 0.31040 0.31040 1.00000
  H11 H 0.90330 0.90330 0.38632 1.00000
  H12 H 0.31040 0.31040 0.92136 1.00000
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