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KMnSnH6

Alexandria ALEX

Alex-ID: agm007659764 · Space group: C2 (#5)

Basic Information

Formula
KMnSnH6
Alex-ID
agm007659764
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
104.23
ų
Cell a
4.5637
Å
Cell b
4.5660
Å
Cell c
5.9232
Å
α angle
94.14
°
β angle
94.42
°
γ angle
121.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMnSnH6
K
1.00 · 11.1%
Mn
1.00 · 11.1%
Sn
1.00 · 11.1%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0299
eV/atom
Formation energy
-0.1123
eV/atom
Corrected total energy
-34.7241
eV
Raw total energy
-34.7241
eV

Electronic Structure

Indirect band gap
1.1747
eV
Direct band gap
1.3400
eV
DOS at Fermi level
-0.0011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_655_spg1

Decomposition

MnH2 KSn3H8 K3MnH8

Computed at

2024-02-08 01:03:22

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: agm007659764).

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 agm007659764
data_agm007659764
_cell_length_a     4.56368
_cell_length_b     4.56599
_cell_length_c     5.92325
_cell_angle_alpha  94.13943
_cell_angle_beta   94.41723
_cell_angle_gamma  121.30643
_cell_volume       104.22675
_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 0.03069 0.97064 0.00035 1.00000
  Mn1 Mn 0.66782 0.33218 0.49985 1.00000
  Sn1 Sn 0.34053 0.66001 0.49974 1.00000
  H1 H 0.27738 0.12050 0.40845 1.00000
  H2 H 0.50848 0.31117 0.73187 1.00000
  H3 H 0.68700 0.08063 0.30670 1.00000
  H4 H 0.92031 0.30869 0.69045 1.00000
  H5 H 0.88095 0.72120 0.59360 1.00000
  H6 H 0.68665 0.49502 0.26890 1.00000
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