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Cs2Rb2FeH6

Alexandria ALEX

Alex-ID: agm006554591 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cs2Rb2FeH6
Alex-ID
agm006554591
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
345.86
ų
Cell a
9.1077
Å
Cell b
9.1077
Å
Cell c
6.3071
Å
α angle
88.38
°
β angle
88.38
°
γ angle
138.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Rb2FeH6
Cs
2.00 · 18.2%
Rb
2.00 · 18.2%
Fe
1.00 · 9.1%
H
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1178
eV/atom
Formation energy
-0.0975
eV/atom
Corrected total energy
-32.6214
eV
Raw total energy
-32.6214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
11.9737
Total magnetisation
0.7301
μB

Additional Information

Prototype ID

AB2C2D6_592_spg12

Decomposition

Rb3FeH7 CsH RbH Fe

Computed at

2024-02-28 11:24:19.213674

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: agm006554591).

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 agm006554591
data_agm006554591
_cell_length_a     9.10773
_cell_length_b     9.10773
_cell_length_c     6.30710
_cell_angle_alpha  88.38172
_cell_angle_beta   88.38172
_cell_angle_gamma  138.45722
_cell_volume       345.85918
_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
  Cs1 Cs 0.62311 0.37689 0.50000 1.00000
  Cs2 Cs 0.37689 0.62311 0.50000 1.00000
  Rb1 Rb 0.11164 0.88836 0.00000 1.00000
  Rb2 Rb 0.88836 0.11164 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  H1 H 0.82608 0.82608 0.32539 1.00000
  H2 H 0.19681 0.06640 0.36569 1.00000
  H3 H 0.17392 0.17392 0.67461 1.00000
  H4 H 0.06640 0.19681 0.36569 1.00000
  H5 H 0.80319 0.93360 0.63431 1.00000
  H6 H 0.93360 0.80319 0.63431 1.00000
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