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KMo2

Alexandria ALEX

Alex-ID: agm005447615 · Space group: C2/m (#12)

Basic Information

Formula
KMo2
Alex-ID
agm005447615
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
145.57
ų
Cell a
9.1007
Å
Cell b
9.1007
Å
Cell c
6.4711
Å
α angle
69.73
°
β angle
69.73
°
γ angle
16.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMo2
K
2.00 · 33.3%
Mo
4.00 · 66.7%

Energy & Stability

Energy above hull
0.9947
eV/atom
Formation energy
0.9947
eV/atom
Corrected total energy
-39.5606
eV
Raw total energy
-39.5606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0486
eV
DOS at Fermi level
6.1801
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3100_spg71

Decomposition

Mo K

Computed at

2023-03-22 20:28:17.579601

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: agm005447615).

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 agm005447615
data_agm005447615
_cell_length_a     9.10066
_cell_length_b     9.10066
_cell_length_c     6.47111
_cell_angle_alpha  69.72643
_cell_angle_beta   69.72643
_cell_angle_gamma  16.85636
_cell_volume       145.56501
_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 0.93570 0.93570 0.31505 1.00000
  K2 K 0.06430 0.06430 0.68495 1.00000
  Mo1 Mo 0.66363 0.66363 0.08706 1.00000
  Mo2 Mo 0.24945 0.24945 0.30694 1.00000
  Mo3 Mo 0.75055 0.75055 0.69306 1.00000
  Mo4 Mo 0.33637 0.33637 0.91294 1.00000
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