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KMn2H8Se

Alexandria ALEX

Alex-ID: agm007441390 · Space group: C2/m (#12)

Basic Information

Formula
KMn2H8Se
Alex-ID
agm007441390
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
112.05
ų
Cell a
3.1321
Å
Cell b
4.7659
Å
Cell c
7.9639
Å
α angle
93.33
°
β angle
89.96
°
γ angle
109.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMn2H8Se
K
1.00 · 8.3%
Mn
2.00 · 16.7%
H
8.00 · 66.7%
Se
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2793
eV/atom
Formation energy
0.0376
eV/atom
Corrected total energy
-48.3992
eV
Raw total energy
-48.3992
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
3.6587
Total magnetisation
3.6938
μB

Additional Information

Prototype ID

ABC2D8_523_spg2

Decomposition

KH3Se MnH2 H2

Computed at

2024-02-09 11:07:54

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: agm007441390).

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 agm007441390
data_agm007441390
_cell_length_a     3.13205
_cell_length_b     4.76590
_cell_length_c     7.96389
_cell_angle_alpha  93.32693
_cell_angle_beta   89.95799
_cell_angle_gamma  109.20331
_cell_volume       112.05239
_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 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.70044 0.40242 0.85792 1.00000
  Mn2 Mn 0.29956 0.59758 0.14208 1.00000
  H1 H 0.28869 0.57958 0.92148 1.00000
  H2 H 0.19925 0.40048 0.75902 1.00000
  H3 H 0.55894 0.11981 0.73618 1.00000
  H4 H 0.71131 0.42042 0.07852 1.00000
  H5 H 0.44106 0.88019 0.26382 1.00000
  H6 H 0.80075 0.59952 0.24098 1.00000
  H7 H 0.23074 0.46013 0.32050 1.00000
  H8 H 0.76926 0.53987 0.67950 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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