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K2YMo

Alexandria ALEX

Alex-ID: agm004369211 · Space group: Cm (#8)

Basic Information

Formula
K2YMo
Alex-ID
agm004369211
Elements
3
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
158.94
ų
Cell a
5.1849
Å
Cell b
5.1849
Å
Cell c
10.1141
Å
α angle
87.57
°
β angle
87.57
°
γ angle
35.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2YMo
K
2.00 · 50.0%
Mo
1.00 · 25.0%
Y
1.00 · 25.0%

Energy & Stability

Energy above hull
0.9615
eV/atom
Formation energy
0.9615
eV/atom
Corrected total energy
-15.6527
eV
Raw total energy
-15.6527
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0660
eV
DOS at Fermi level
3.8612
Total magnetisation
0.9703
μB

Additional Information

Prototype ID

ABC2_6982_spg12

Decomposition

K Y Mo

Computed at

2023-03-10 19:13:30.304213

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: agm004369211).

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 agm004369211
data_agm004369211
_cell_length_a     5.18485
_cell_length_b     5.18485
_cell_length_c     10.11406
_cell_angle_alpha  87.56792
_cell_angle_beta   87.56792
_cell_angle_gamma  35.81457
_cell_volume       158.94392
_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 0.99688 0.99688 0.06531 1.00000
  K2 K 0.76345 0.76345 0.68108 1.00000
  Mo1 Mo 0.50463 0.50463 0.41263 1.00000
  Y1 Y 0.23505 0.23505 0.34098 1.00000
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