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KIn(MoO4)2

Alexandria ALEX

Alex-ID: agm004875228 · Space group: R-3 (#148)

Basic Information

Formula
KIn(MoO4)2
Alex-ID
agm004875228
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
214.15
ų
Cell a
5.4973
Å
Cell b
5.4973
Å
Cell c
8.7765
Å
α angle
71.75
°
β angle
71.75
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KIn(MoO4)2
K
1.00 · 8.3%
In
1.00 · 8.3%
Mo
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0358
eV/atom
Formation energy
-2.1018
eV/atom
Corrected total energy
-90.4212
eV
Raw total energy
-77.7409
eV

Electronic Structure

Indirect band gap
3.8932
eV
Direct band gap
3.8937
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_757_spg148

Decomposition

KIn(MoO4)2

Computed at

2023-01-03 14:15:40.971227

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: agm004875228).

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 agm004875228
data_agm004875228
_cell_length_a     5.49728
_cell_length_b     5.49728
_cell_length_c     8.77651
_cell_angle_alpha  71.74893
_cell_angle_beta   71.74893
_cell_angle_gamma  60.00000
_cell_volume       214.14791
_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 0.50000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.25925 0.25925 0.22224 1.00000
  Mo2 Mo 0.74075 0.74075 0.77776 1.00000
  O1 O 0.18768 0.18768 0.43694 1.00000
  O2 O 0.61159 0.24691 0.15620 1.00000
  O3 O 0.81232 0.81232 0.56306 1.00000
  O4 O 0.98530 0.61159 0.15620 1.00000
  O5 O 0.01470 0.38841 0.84380 1.00000
  O6 O 0.24691 0.98530 0.15620 1.00000
  O7 O 0.75309 0.01470 0.84380 1.00000
  O8 O 0.38841 0.75309 0.84380 1.00000
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