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KMoSe2

Alexandria ALEX

Alex-ID: agm002374792 · Space group: R-3m (#166)

Basic Information

Formula
KMoSe2
Alex-ID
agm002374792
Elements
3
Sites
4
Space group
R-3m (#166)
Crystal system
trigonal
Volume
102.34
ų
Cell a
4.0062
Å
Cell b
4.0062
Å
Cell c
7.7175
Å
α angle
74.97
°
β angle
74.97
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMoSe2
Mo
1.00 · 25.0%
K
1.00 · 25.0%
Se
2.00 · 50.0%

Energy & Stability

Energy above hull
0.2554
eV/atom
Formation energy
-0.5678
eV/atom
Corrected total energy
-21.1858
eV
Raw total energy
-21.1858
eV

Electronic Structure

Indirect band gap
0.2641
eV
Direct band gap
0.5434
eV
DOS at Fermi level
0.2320
Total magnetisation
3.0048
μB

Additional Information

Prototype ID

ABC2_5_spg166

Decomposition

K(MoSe)3 K2Se MoSe2

Computed at

2019-04-02 21:20:02

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: agm002374792).

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 agm002374792
data_agm002374792
_cell_length_a     4.00621
_cell_length_b     4.00621
_cell_length_c     7.71753
_cell_angle_alpha  74.96888
_cell_angle_beta   74.96895
_cell_angle_gamma  59.99542
_cell_volume       102.34209
_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 1.00000 1.00000 0.00000 1.00000
  K1 K 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.72806 0.72806 0.81567 1.00000
  Se2 Se 0.27194 0.27193 0.18433 1.00000
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