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KIn(MoO4)2

Alexandria ALEX

Alex-ID: agm077698761 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
KIn(MoO4)2
Alex-ID
agm077698761
Elements
4
Sites
24
Space group
P-1 (#2)
Crystal system
triclinic
Volume
494.99
ų
Cell a
7.2348
Å
Cell b
7.2850
Å
Cell c
10.0993
Å
α angle
102.63
°
β angle
105.50
°
γ angle
94.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KIn(MoO4)2
K
2.00 · 8.3%
In
2.00 · 8.3%
Mo
4.00 · 16.7%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-2.1263
eV/atom
Corrected total energy
-181.4315
eV
Raw total energy
-156.0709
eV

Electronic Structure

Indirect band gap
3.7715
eV
Direct band gap
3.7764
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1000
μB

Additional Information

Prototype ID

ABC2D8_2304_spg2

Decomposition

KIn(MoO4)2

Computed at

2025-01-12 23:32:16

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: agm077698761).

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 agm077698761
data_agm077698761
_cell_length_a     7.23476
_cell_length_b     7.28500
_cell_length_c     10.09934
_cell_angle_alpha  102.62902
_cell_angle_beta   105.49812
_cell_angle_gamma  94.64725
_cell_volume       494.98997
_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 0.51883 0.80430 0.83432 1.00000
  K2 K 0.48117 0.19570 0.16568 1.00000
  In1 In 0.86012 0.66696 0.24660 1.00000
  In2 In 0.13988 0.33304 0.75340 1.00000
  Mo1 Mo 0.99830 0.19753 0.33767 1.00000
  Mo2 Mo 0.00170 0.80247 0.66233 1.00000
  Mo3 Mo 0.32110 0.64071 0.12859 1.00000
  Mo4 Mo 0.67890 0.35929 0.87141 1.00000
  O1 O 0.84980 0.96548 0.24999 1.00000
  O2 O 0.15020 0.03452 0.75001 1.00000
  O3 O 0.15238 0.67957 0.23094 1.00000
  O4 O 0.84762 0.32043 0.76906 1.00000
  O5 O 0.03475 0.24434 0.52607 1.00000
  O6 O 0.96525 0.75566 0.47393 1.00000
  O7 O 0.23971 0.42324 0.98669 1.00000
  O8 O 0.76029 0.57676 0.01331 1.00000
  O9 O 0.55519 0.61560 0.24083 1.00000
  O10 O 0.44481 0.38440 0.75917 1.00000
  O11 O 0.86404 0.37445 0.26942 1.00000
  O12 O 0.13596 0.62555 0.73058 1.00000
  O13 O 0.77822 0.79357 0.69675 1.00000
  O14 O 0.22178 0.20643 0.30325 1.00000
  O15 O 0.64829 0.16817 0.94667 1.00000
  O16 O 0.35171 0.83183 0.05333 1.00000
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