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HEAS Data Platform · Materials Science Database

KMnH6Pb

Alexandria ALEX

Alex-ID: agm007659767 · Space group: Pm (#6)

Basic Information

Formula
KMnH6Pb
Alex-ID
agm007659767
Elements
4
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
111.29
ų
Cell a
4.7280
Å
Cell b
4.8183
Å
Cell c
5.4238
Å
α angle
89.38
°
β angle
89.83
°
γ angle
64.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMnH6Pb
K
1.00 · 11.1%
Mn
1.00 · 11.1%
H
6.00 · 66.7%
Pb
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0940
eV/atom
Formation energy
-0.0492
eV/atom
Corrected total energy
-33.8615
eV
Raw total energy
-33.8615
eV

Electronic Structure

Indirect band gap
1.0322
eV
Direct band gap
1.0322
eV
DOS at Fermi level
-0.0117
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_77_spg149

Decomposition

K3MnH8 Mn4H3 Pb H6Pb

Computed at

2024-02-10 17:04:06

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: agm007659767).

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 agm007659767
data_agm007659767
_cell_length_a     4.72797
_cell_length_b     4.81828
_cell_length_c     5.42376
_cell_angle_alpha  89.37889
_cell_angle_beta   89.83167
_cell_angle_gamma  64.26472
_cell_volume       111.29444
_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 0.99247 0.10451 0.00072 1.00000
  Mn1 Mn 0.38253 0.31291 0.50002 1.00000
  H1 H 0.12607 0.55484 0.31673 1.00000
  H2 H 0.12827 0.54976 0.68443 1.00000
  H3 H 0.12853 0.18489 0.49996 1.00000
  H4 H 0.46419 0.20351 0.77774 1.00000
  H5 H 0.74764 0.14750 0.49835 1.00000
  H6 H 0.45932 0.21416 0.22165 1.00000
  Pb1 Pb 0.57102 0.72810 0.50032 1.00000
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