RbCo4H7

Alexandria ALEX

Alex-ID: agm006532052 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula

RbCo4H7

Alex-ID

agm006532052

Elements

Sites

Space group

Pmmn (#59)

Crystal system

orthorhombic

Volume

218.62

Å³

Cell a

3.4807

Cell b

5.6136

Cell c

11.1887

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

RbCo4H7

2.00 · 8.3%

8.00 · 33.3%

14.00 · 58.3%

Energy & Stability

Energy above hull

0.2143

eV/atom

Formation energy

0.0834

eV/atom

Corrected total energy

-102.2803

Raw total energy

-102.2803

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0023

DOS at Fermi level

15.2216

Total magnetisation

10.5156

μB

Additional Information

Prototype ID

AB4C7_224_spg59

Decomposition

CoH Rb2CoH7

Computed at

2024-02-28 23:50:47.560702

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: agm006532052).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006532052
data_agm006532052
_cell_length_a     3.48071
_cell_length_b     5.61355
_cell_length_c     11.18875
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       218.61876
_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 0.50000 0.42554 0.00000 1.00000
  Rb2 Rb 0.00000 0.57446 0.50000 1.00000
  Co1 Co 0.50000 0.06467 0.33496 1.00000
  Co2 Co 0.00000 0.35235 0.74517 1.00000
  Co3 Co 0.50000 0.64765 0.75483 1.00000
  Co4 Co 0.00000 0.93533 0.16504 1.00000
  Co5 Co 0.00000 0.93533 0.83496 1.00000
  Co6 Co 0.50000 0.06467 0.66504 1.00000
  Co7 Co 0.00000 0.35235 0.25483 1.00000
  Co8 Co 0.50000 0.64765 0.24517 1.00000
  H1 H 0.00000 0.07065 0.67511 1.00000
  H2 H 0.50000 0.92935 0.82489 1.00000
  H3 H 0.50000 0.79380 0.37111 1.00000
  H4 H 0.00000 0.20620 0.12889 1.00000
  H5 H 0.00000 0.20620 0.87111 1.00000
  H6 H 0.50000 0.79380 0.62889 1.00000
  H7 H 0.50000 0.36960 0.31292 1.00000
  H8 H 0.00000 0.63040 0.18708 1.00000
  H9 H 0.00000 0.63040 0.81292 1.00000
  H10 H 0.50000 0.36960 0.68708 1.00000
  H11 H 0.50000 0.08433 0.50000 1.00000
  H12 H 0.00000 0.91567 0.00000 1.00000
  H13 H 0.00000 0.07065 0.32489 1.00000
  H14 H 0.50000 0.92935 0.17511 1.00000

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