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K4Sc3MoO8

Alexandria ALEX

Alex-ID: agm004713698 · Space group: R-3m (#166)

Basic Information

Formula
K4Sc3MoO8
Alex-ID
agm004713698
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
226.47
ų
Cell a
6.5243
Å
Cell b
7.2065
Å
Cell c
6.5244
Å
α angle
116.92
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Sc3MoO8
K
4.00 · 25.0%
Sc
3.00 · 18.8%
Mo
1.00 · 6.3%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-2.8110
eV/atom
Corrected total energy
-118.8767
eV
Raw total energy
-109.7274
eV

Electronic Structure

Indirect band gap
2.4151
eV
Direct band gap
2.8858
eV
DOS at Fermi level
0.0000
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

KScO2 K2MoO4 Mo

Computed at

2022-07-10 05:30:20.885841

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: agm004713698).

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 agm004713698
data_agm004713698
_cell_length_a     6.52425
_cell_length_b     7.20647
_cell_length_c     6.52439
_cell_angle_alpha  116.91969
_cell_angle_beta   119.99931
_cell_angle_gamma  90.00000
_cell_volume       226.46749
_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 0.50000 0.00000 0.00000 1.00000
  K2 K 0.50000 0.00000 0.50000 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  K4 K 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.50000 0.50000 0.50000 1.00000
  Sc3 Sc 0.00000 0.50000 0.50000 1.00000
  Mo1 Mo 0.00000 0.50000 0.00000 1.00000
  O1 O 0.22944 0.67937 0.94998 1.00000
  O2 O 0.22942 0.67941 0.45884 1.00000
  O3 O 0.27389 0.32180 0.54778 1.00000
  O4 O 0.72053 0.67937 0.94998 1.00000
  O5 O 0.27947 0.32063 0.05002 1.00000
  O6 O 0.72611 0.67820 0.45222 1.00000
  O7 O 0.77058 0.32059 0.54116 1.00000
  O8 O 0.77056 0.32063 0.05002 1.00000
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