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Rb3FeH3

Alexandria ALEX

Alex-ID: agm007309802 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Rb3FeH3
Alex-ID
agm007309802
Elements
3
Sites
14
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
380.34
ų
Cell a
8.6461
Å
Cell b
8.6461
Å
Cell c
5.8749
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3FeH3
Rb
6.00 · 42.9%
Fe
2.00 · 14.3%
H
6.00 · 42.9%

Energy & Stability

Energy above hull
0.3331
eV/atom
Formation energy
0.1366
eV/atom
Corrected total energy
-40.2573
eV
Raw total energy
-40.2573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8158
Total magnetisation
4.4429
μB

Additional Information

Prototype ID

AB3C3_13_spg176

Decomposition

Fe RbH

Computed at

2024-06-24 12:08:43.560297

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: agm007309802).

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 agm007309802
data_agm007309802
_cell_length_a     8.64608
_cell_length_b     8.64608
_cell_length_c     5.87493
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       380.34002
_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 0.18141 0.36281 0.75000 1.00000
  Rb2 Rb 0.63719 0.81859 0.75000 1.00000
  Rb3 Rb 0.18141 0.81859 0.75000 1.00000
  Rb4 Rb 0.81859 0.63719 0.25000 1.00000
  Rb5 Rb 0.36281 0.18141 0.25000 1.00000
  Rb6 Rb 0.81859 0.18141 0.25000 1.00000
  Fe1 Fe 0.33333 0.66667 0.25000 1.00000
  Fe2 Fe 0.66667 0.33333 0.75000 1.00000
  H1 H 0.22083 0.44167 0.25000 1.00000
  H2 H 0.55833 0.77917 0.25000 1.00000
  H3 H 0.22083 0.77917 0.25000 1.00000
  H4 H 0.77917 0.55833 0.75000 1.00000
  H5 H 0.44167 0.22083 0.75000 1.00000
  H6 H 0.77917 0.22083 0.75000 1.00000
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