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RbCoH3

Alexandria ALEX

Alex-ID: agm002153231 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
RbCoH3
Alex-ID
agm002153231
Elements
3
Sites
30
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
353.89
ų
Cell a
5.5841
Å
Cell b
5.5840
Å
Cell c
13.1051
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCoH3
H
18.00 · 60.0%
Co
6.00 · 20.0%
Rb
6.00 · 20.0%

Energy & Stability

Energy above hull
0.2510
eV/atom
Formation energy
0.0225
eV/atom
Corrected total energy
-106.1893
eV
Raw total energy
-106.1893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
16.6665
Total magnetisation
4.5241
μB

Additional Information

Prototype ID

ABC3_40_spg15

Decomposition

Rb3Co2H9 Co

Computed at

2023-03-25 22:03:33.389689

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: agm002153231).

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 agm002153231
data_agm002153231
_cell_length_a     5.58410
_cell_length_b     5.58404
_cell_length_c     13.10506
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00039
_cell_volume       353.89111
_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 0.54347 0.45654 0.25000 1.00000
  H2 H 0.45653 0.91306 0.75000 1.00000
  H3 H 0.08694 0.54346 0.75000 1.00000
  H4 H 0.91306 0.45654 0.25000 1.00000
  H5 H 0.54347 0.08694 0.25000 1.00000
  H6 H 0.45653 0.54346 0.75000 1.00000
  H7 H 0.80540 0.61079 0.08696 1.00000
  H8 H 0.80539 0.19461 0.08696 1.00000
  H9 H 0.38922 0.19461 0.08696 1.00000
  H10 H 0.61078 0.80539 0.58696 1.00000
  H11 H 0.19461 0.80539 0.91304 1.00000
  H12 H 0.19460 0.38921 0.58696 1.00000
  H13 H 0.80539 0.19461 0.41304 1.00000
  H14 H 0.19460 0.38921 0.91304 1.00000
  H15 H 0.61078 0.80539 0.91304 1.00000
  H16 H 0.38922 0.19461 0.41304 1.00000
  H17 H 0.80540 0.61079 0.41304 1.00000
  H18 H 0.19461 0.80539 0.58696 1.00000
  Co1 Co 0.66667 0.33334 0.16047 1.00000
  Co2 Co 0.33333 0.66666 0.66047 1.00000
  Co3 Co 0.33333 0.66666 0.83953 1.00000
  Co4 Co 0.66667 0.33334 0.33953 1.00000
  Co5 Co 0.00000 0.00000 0.50000 1.00000
  Co6 Co 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.00000 0.00001 0.25000 1.00000
  Rb2 Rb 1.00000 0.99999 0.75000 1.00000
  Rb3 Rb 0.66667 0.33333 0.59698 1.00000
  Rb4 Rb 0.33333 0.66667 0.09698 1.00000
  Rb5 Rb 0.33333 0.66667 0.40302 1.00000
  Rb6 Rb 0.66667 0.33333 0.90302 1.00000
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