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KAg2MoI8

Alexandria ALEX

Alex-ID: agm004913622 · Space group: P-1 (#2)

Basic Information

Formula
KAg2MoI8
Alex-ID
agm004913622
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
498.60
ų
Cell a
7.5700
Å
Cell b
7.3850
Å
Cell c
9.8881
Å
α angle
66.49
°
β angle
88.90
°
γ angle
99.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAg2MoI8
K
1.00 · 8.3%
Ag
2.00 · 16.7%
Mo
1.00 · 8.3%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0865
eV/atom
Formation energy
-0.3430
eV/atom
Corrected total energy
-34.1523
eV
Raw total energy
-34.1523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0207
eV
DOS at Fermi level
6.9847
Total magnetisation
1.6937
μB

Additional Information

Prototype ID

ABC2D8_295_spg2

Decomposition

AgI KI3 AgMo6I13 I

Computed at

2023-01-01 22:25:48.534710

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: agm004913622).

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 agm004913622
data_agm004913622
_cell_length_a     7.56999
_cell_length_b     7.38498
_cell_length_c     9.88811
_cell_angle_alpha  66.49047
_cell_angle_beta   88.89832
_cell_angle_gamma  99.01148
_cell_volume       498.60372
_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 0.50000 1.00000
  Ag1 Ag 0.35358 0.35276 0.68575 1.00000
  Ag2 Ag 0.64642 0.64724 0.31425 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  I1 I 0.04128 0.71321 0.28497 1.00000
  I2 I 0.65445 0.79566 0.00461 1.00000
  I3 I 0.86232 0.22947 0.11973 1.00000
  I4 I 0.95872 0.28679 0.71503 1.00000
  I5 I 0.34555 0.20434 0.99539 1.00000
  I6 I 0.13768 0.77053 0.88027 1.00000
  I7 I 0.52454 0.75841 0.53189 1.00000
  I8 I 0.47546 0.24159 0.46811 1.00000
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