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KMoH6

Alexandria ALEX

Alex-ID: agm079232709 · Space group: Amm2 (#38)

Basic Information

Formula
KMoH6
Alex-ID
agm079232709
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
67.35
ų
Cell a
3.3231
Å
Cell b
6.0992
Å
Cell c
3.3229
Å
α angle
89.99
°
β angle
89.86
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMoH6
K
1.00 · 12.5%
Mo
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0793
eV/atom
Formation energy
-0.0817
eV/atom
Corrected total energy
-32.0256
eV
Raw total energy
-32.0256
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
0.9606
Total magnetisation
-0.2132
μB

Additional Information

Prototype ID

ABC6_34_spg2

Decomposition

KH9 MoH K3MoH8

Computed at

2025-06-26 01:17:01

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: agm079232709).

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 agm079232709
data_agm079232709
_cell_length_a     3.32307
_cell_length_b     6.09921
_cell_length_c     3.32291
_cell_angle_alpha  89.99339
_cell_angle_beta   89.85613
_cell_angle_gamma  89.96288
_cell_volume       67.34889
_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 0.62445 0.09372 0.78081 1.00000
  Mo1 Mo 0.16043 0.59374 0.31662 1.00000
  H1 H 0.60075 0.75023 0.30572 1.00000
  H2 H 0.60124 0.43741 0.30611 1.00000
  H3 H 0.10758 0.30361 0.26332 1.00000
  H4 H 0.14917 0.43736 0.75725 1.00000
  H5 H 0.14988 0.75019 0.75715 1.00000
  H6 H 0.10649 0.88374 0.26303 1.00000
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