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KMo(SO4)2

Alexandria ALEX

Alex-ID: agm019201403 · Space group: C2/m (#12)

Basic Information

Formula
KMo(SO4)2
Alex-ID
agm019201403
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
184.85
ų
Cell a
5.0201
Å
Cell b
5.0201
Å
Cell c
8.1573
Å
α angle
86.96
°
β angle
93.04
°
γ angle
115.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMo(SO4)2
K
1.00 · 8.3%
Mo
1.00 · 8.3%
S
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.1923
eV/atom
Corrected total energy
-86.1609
eV
Raw total energy
-75.6846
eV

Electronic Structure

Indirect band gap
3.8523
eV
Direct band gap
3.8898
eV
DOS at Fermi level
0.0000
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC2D8_0_spg164

Decomposition

KMo(SO4)2

Computed at

2024-12-11 18:51:12

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: agm019201403).

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 agm019201403
data_agm019201403
_cell_length_a     5.02011
_cell_length_b     5.02011
_cell_length_c     8.15727
_cell_angle_alpha  86.95715
_cell_angle_beta   93.04285
_cell_angle_gamma  115.71692
_cell_volume       184.84823
_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 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.00000 0.00000 0.50000 1.00000
  S1 S 0.63308 0.36692 0.29250 1.00000
  S2 S 0.36692 0.63308 0.70750 1.00000
  O1 O 0.24213 0.30246 0.69134 1.00000
  O2 O 0.75291 0.24709 0.43350 1.00000
  O3 O 0.69709 0.30291 0.13135 1.00000
  O4 O 0.30291 0.69709 0.86865 1.00000
  O5 O 0.24709 0.75291 0.56650 1.00000
  O6 O 0.69754 0.75787 0.69134 1.00000
  O7 O 0.30246 0.24213 0.30866 1.00000
  O8 O 0.75787 0.69754 0.30866 1.00000
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