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KRbMnH6

Alexandria ALEX

Alex-ID: agm007007403 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
KRbMnH6
Alex-ID
agm007007403
Elements
4
Sites
9
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
134.15
ų
Cell a
6.3821
Å
Cell b
6.3821
Å
Cell c
6.3821
Å
α angle
132.28
°
β angle
134.79
°
γ angle
67.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRbMnH6
K
1.00 · 11.1%
Rb
1.00 · 11.1%
Mn
1.00 · 11.1%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0995
eV/atom
Formation energy
-0.1080
eV/atom
Corrected total energy
-31.6493
eV
Raw total energy
-31.6493
eV

Electronic Structure

Indirect band gap
1.3002
eV
Direct band gap
1.4097
eV
DOS at Fermi level
-0.0002
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABCD6_234_spg1

Decomposition

Rb2MnH6 RbH7 K3MnH8 Mn4H3

Computed at

2024-01-28 01:08:27.509639

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: agm007007403).

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 agm007007403
data_agm007007403
_cell_length_a     6.38209
_cell_length_b     6.38209
_cell_length_c     6.38209
_cell_angle_alpha  132.28275
_cell_angle_beta   134.79190
_cell_angle_gamma  67.83200
_cell_volume       134.14971
_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
  K1 K 0.28890 0.78890 0.50000 1.00000
  Rb1 Rb 0.59848 0.09848 0.50000 1.00000
  Mn1 Mn 0.94393 0.44393 0.50000 1.00000
  H1 H 0.91440 0.72532 0.81092 1.00000
  H2 H 0.07992 0.33674 0.74319 1.00000
  H3 H 0.59355 0.33674 0.25681 1.00000
  H4 H 0.91440 0.10349 0.18908 1.00000
  H5 H 0.82860 0.55928 0.26932 1.00000
  H6 H 0.28996 0.55928 0.73068 1.00000
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