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K3Mo2H9

Alexandria ALEX

Alex-ID: agm006200367 · Space group: P-3m1 (#164)

Basic Information

Formula
K3Mo2H9
Alex-ID
agm006200367
Elements
3
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
208.75
ų
Cell a
5.7789
Å
Cell b
5.7789
Å
Cell c
7.2176
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Mo2H9
Mo
2.00 · 14.3%
K
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.2379
eV/atom
Formation energy
-0.0109
eV/atom
Corrected total energy
-54.2787
eV
Raw total energy
-54.2787
eV

Electronic Structure

Indirect band gap
0.8892
eV
Direct band gap
0.9128
eV
DOS at Fermi level
-0.1044
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

A2B3C9_196_spg12

Decomposition

MoH K3MoH8

Computed at

2024-02-02 01:22:05

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: agm006200367).

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 agm006200367
data_agm006200367
_cell_length_a     5.77891
_cell_length_b     5.77891
_cell_length_c     7.21760
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       208.74505
_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
  Mo1 Mo 0.33333 0.66667 0.85925 1.00000
  Mo2 Mo 0.66667 0.33333 0.14075 1.00000
  K1 K 0.33333 0.66667 0.36285 1.00000
  K2 K 0.00000 0.00000 0.00000 1.00000
  K3 K 0.66667 0.33333 0.63715 1.00000
  H1 H 0.80727 0.61455 0.29453 1.00000
  H2 H 0.80727 0.19273 0.29453 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.19273 0.80727 0.70547 1.00000
  H5 H 0.61455 0.80727 0.70547 1.00000
  H6 H 0.38545 0.19273 0.29453 1.00000
  H7 H 0.19273 0.38545 0.70547 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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