Navigation

HEAS Data Platform · Materials Science Database

KMn2H6Pb

Alexandria ALEX

Alex-ID: agm008026348 · Space group: C2/c (#15)

Basic Information

Formula
KMn2H6Pb
Alex-ID
agm008026348
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
262.36
ų
Cell a
7.7751
Å
Cell b
7.7751
Å
Cell c
5.1127
Å
α angle
81.42
°
β angle
81.42
°
γ angle
117.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMn2H6Pb
K
2.00 · 10.0%
Mn
4.00 · 20.0%
H
12.00 · 60.0%
Pb
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1066
eV/atom
Formation energy
-0.0390
eV/atom
Corrected total energy
-85.9555
eV
Raw total energy
-85.9555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0538
eV
DOS at Fermi level
2.9250
Total magnetisation
10.0279
μB

Additional Information

Prototype ID

ABC2D6_100_spg63

Decomposition

K3MnH8 Mn4H3 Pb H6Pb

Computed at

2024-02-09 13:10:14

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: agm008026348).

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 agm008026348
data_agm008026348
_cell_length_a     7.77513
_cell_length_b     7.77513
_cell_length_c     5.11267
_cell_angle_alpha  81.41834
_cell_angle_beta   81.41834
_cell_angle_gamma  117.57651
_cell_volume       262.35720
_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 0.86566 0.13434 0.25000 1.00000
  K2 K 0.13434 0.86566 0.75000 1.00000
  Mn1 Mn 0.61740 0.68499 0.82444 1.00000
  Mn2 Mn 0.31501 0.38260 0.67556 1.00000
  Mn3 Mn 0.38260 0.31501 0.17556 1.00000
  Mn4 Mn 0.68499 0.61740 0.32444 1.00000
  H1 H 0.80494 0.77514 0.52339 1.00000
  H2 H 0.22486 0.19506 0.97661 1.00000
  H3 H 0.19506 0.22486 0.47661 1.00000
  H4 H 0.77514 0.80494 0.02339 1.00000
  H5 H 0.50549 0.64481 0.54671 1.00000
  H6 H 0.35519 0.49451 0.95329 1.00000
  H7 H 0.49451 0.35519 0.45329 1.00000
  H8 H 0.64481 0.50549 0.04671 1.00000
  H9 H 0.89642 0.61744 0.25846 1.00000
  H10 H 0.38256 0.10358 0.24154 1.00000
  H11 H 0.10358 0.38256 0.74154 1.00000
  H12 H 0.61744 0.89642 0.75846 1.00000
  Pb1 Pb 0.32668 0.67332 0.25000 1.00000
  Pb2 Pb 0.67332 0.32668 0.75000 1.00000
Get direct link