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K(MnH3)2

Alexandria ALEX

Alex-ID: agm007660085 · Space group: P1 (#1)

Basic Information

Formula
K(MnH3)2
Alex-ID
agm007660085
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
95.62
ų
Cell a
3.7381
Å
Cell b
4.8056
Å
Cell c
5.7445
Å
α angle
91.62
°
β angle
89.47
°
γ angle
112.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(MnH3)2
K
1.00 · 11.1%
Mn
2.00 · 22.2%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0877
eV/atom
Formation energy
-0.0726
eV/atom
Corrected total energy
-39.5334
eV
Raw total energy
-39.5334
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
1.7200
Total magnetisation
5.8215
μB

Additional Information

Prototype ID

AB2C6_1703_spg2

Decomposition

MnH2 K3MnH8

Computed at

2024-03-05 15:52:51.621655

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: agm007660085).

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 agm007660085
data_agm007660085
_cell_length_a     3.73805
_cell_length_b     4.80561
_cell_length_c     5.74451
_cell_angle_alpha  91.62231
_cell_angle_beta   89.46512
_cell_angle_gamma  112.03057
_cell_volume       95.61913
_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 0.11376 0.96648 0.00036 1.00000
  Mn1 Mn 0.50031 0.69679 0.50018 1.00000
  Mn2 Mn 0.73713 0.30216 0.50018 1.00000
  H1 H 0.56947 0.52071 0.73455 1.00000
  H2 H 0.59635 0.51625 0.26672 1.00000
  H3 H 0.61015 0.98082 0.31130 1.00000
  H4 H 0.22875 0.32460 0.48814 1.00000
  H5 H 0.62333 0.99442 0.68911 1.00000
  H6 H 0.02070 0.69795 0.50954 1.00000
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