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K2(MoH3)3

Alexandria ALEX

Alex-ID: agm006200366 · Space group: P1 (#1)

Basic Information

Formula
K2(MoH3)3
Alex-ID
agm006200366
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
158.66
ų
Cell a
4.7261
Å
Cell b
5.3156
Å
Cell c
7.2112
Å
α angle
112.79
°
β angle
107.66
°
γ angle
87.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2(MoH3)3
K
2.00 · 14.3%
Mo
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1346
eV/atom
Formation energy
-0.0542
eV/atom
Corrected total energy
-64.6140
eV
Raw total energy
-64.6140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8269
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_636_spg1

Decomposition

KH9 MoH K3MoH8

Computed at

2024-02-22 02:08:24

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: agm006200366).

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 agm006200366
data_agm006200366
_cell_length_a     4.72611
_cell_length_b     5.31560
_cell_length_c     7.21125
_cell_angle_alpha  112.78997
_cell_angle_beta   107.65916
_cell_angle_gamma  87.19485
_cell_volume       158.66265
_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 0.18611 0.64307 0.44014 1.00000
  K2 K 0.77482 0.27125 0.56895 1.00000
  Mo1 Mo 0.51808 0.70772 0.05694 1.00000
  Mo2 Mo 0.97426 0.96784 0.99757 1.00000
  Mo3 Mo 0.44188 0.19710 0.94359 1.00000
  H1 H 0.35831 0.16718 0.67981 1.00000
  H2 H 0.13550 0.65126 0.86127 1.00000
  H3 H 0.90176 0.87965 0.20811 1.00000
  H4 H 0.83813 0.33518 0.07316 1.00000
  H5 H 0.36941 0.09687 0.17086 1.00000
  H6 H 0.05718 0.01965 0.78084 1.00000
  H7 H 0.59989 0.76530 0.32320 1.00000
  H8 H 0.24822 0.49049 0.07053 1.00000
  H9 H 0.59646 0.80743 0.82501 1.00000
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