Rb3Fe2H9

Alexandria ALEX

Alex-ID: agm006356532 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula

Rb3Fe2H9

Alex-ID

agm006356532

Elements

Sites

Space group

R-3c (#167)

Crystal system

trigonal

Volume

426.20

Å³

Cell a

7.5987

Cell b

7.5987

Cell c

7.5987

α angle

81.71

β angle

81.71

γ angle

81.71

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb3Fe2H9

6.00 · 21.4%

4.00 · 14.3%

18.00 · 64.3%

Energy & Stability

Energy above hull

0.0349

eV/atom

Formation energy

-0.1555

eV/atom

Corrected total energy

-102.3268

Raw total energy

-102.3268

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0108

DOS at Fermi level

14.3310

Total magnetisation

4.0000

μB

Additional Information

Prototype ID

A2B3C9_26_spg167

Decomposition

RbH7 FeH Rb3FeH7

Computed at

2024-10-26 22:40:39.501538

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: agm006356532).

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 agm006356532
data_agm006356532
_cell_length_a     7.59868
_cell_length_b     7.59868
_cell_length_c     7.59868
_cell_angle_alpha  81.71026
_cell_angle_beta   81.71026
_cell_angle_gamma  81.71026
_cell_volume       426.20294
_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 0.90507 0.25000 0.59493 1.00000
  Rb2 Rb 0.75000 0.40507 0.09493 1.00000
  Rb3 Rb 0.40507 0.09493 0.75000 1.00000
  Rb4 Rb 0.59493 0.90507 0.25000 1.00000
  Rb5 Rb 0.25000 0.59493 0.90507 1.00000
  Rb6 Rb 0.09493 0.75000 0.40507 1.00000
  Fe1 Fe 0.67785 0.67785 0.67785 1.00000
  Fe2 Fe 0.17785 0.17785 0.17785 1.00000
  Fe3 Fe 0.32215 0.32215 0.32215 1.00000
  Fe4 Fe 0.82215 0.82215 0.82215 1.00000
  H1 H 0.25899 0.38766 0.51023 1.00000
  H2 H 0.61234 0.48977 0.74101 1.00000
  H3 H 0.75000 0.88395 0.61605 1.00000
  H4 H 0.11234 0.24101 0.98977 1.00000
  H5 H 0.11605 0.38395 0.25000 1.00000
  H6 H 0.38395 0.25000 0.11605 1.00000
  H7 H 0.75899 0.01023 0.88766 1.00000
  H8 H 0.01023 0.88766 0.75899 1.00000
  H9 H 0.48977 0.74101 0.61234 1.00000
  H10 H 0.51023 0.25899 0.38766 1.00000
  H11 H 0.98977 0.11234 0.24101 1.00000
  H12 H 0.88395 0.61605 0.75000 1.00000
  H13 H 0.24101 0.98977 0.11234 1.00000
  H14 H 0.61605 0.75000 0.88395 1.00000
  H15 H 0.88766 0.75899 0.01023 1.00000
  H16 H 0.25000 0.11605 0.38395 1.00000
  H17 H 0.38766 0.51023 0.25899 1.00000
  H18 H 0.74101 0.61234 0.48977 1.00000

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