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K2MnCuH6

Alexandria ALEX

Alex-ID: agm007406969 · Space group: I4mm (#107)

Basic Information

Formula
K2MnCuH6
Alex-ID
agm007406969
Elements
4
Sites
10
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
126.46
ų
Cell a
6.3231
Å
Cell b
6.3231
Å
Cell c
6.3231
Å
α angle
134.53
°
β angle
134.53
°
γ angle
66.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2MnCuH6
K
2.00 · 20.0%
Mn
1.00 · 10.0%
Cu
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1677
eV/atom
Formation energy
-0.0383
eV/atom
Corrected total energy
-35.3552
eV
Raw total energy
-35.3552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2243
eV
DOS at Fermi level
1.3188
Total magnetisation
3.9889
μB

Additional Information

Prototype ID

ABC2D6_2253_spg12

Decomposition

K3MnH8 MnH2 Cu

Computed at

2024-02-09 11:24:20

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: agm007406969).

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 agm007406969
data_agm007406969
_cell_length_a     6.32314
_cell_length_b     6.32314
_cell_length_c     6.32314
_cell_angle_alpha  134.53471
_cell_angle_beta   134.53471
_cell_angle_gamma  66.25403
_cell_volume       126.46471
_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 0.28329 0.78329 0.50000 1.00000
  K2 K 0.78329 0.28329 0.50000 1.00000
  Mn1 Mn 0.03225 0.03225 0.00000 1.00000
  Cu1 Cu 0.54030 0.54030 0.00000 1.00000
  H1 H 0.74183 0.74183 0.49976 1.00000
  H2 H 0.69445 0.69445 0.00000 1.00000
  H3 H 0.24207 0.24207 0.50024 1.00000
  H4 H 0.24207 0.74183 0.00000 1.00000
  H5 H 0.19693 0.19693 0.00000 1.00000
  H6 H 0.74183 0.24207 0.00000 1.00000
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