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KInAg3

Alexandria ALEX

Alex-ID: agm005845552 · Space group: Imma (#74)

Basic Information

Formula
KInAg3
Alex-ID
agm005845552
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
282.28
ų
Cell a
5.9194
Å
Cell b
7.5243
Å
Cell c
7.5243
Å
α angle
76.97
°
β angle
66.84
°
γ angle
66.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KInAg3
K
2.00 · 20.0%
In
2.00 · 20.0%
Ag
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0791
eV/atom
Formation energy
0.0274
eV/atom
Corrected total energy
-24.5775
eV
Raw total energy
-24.5775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2269
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4934_spg74

Decomposition

K2InAg3 K8In11 Ag

Computed at

2023-07-04 09:03:14.638549

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: agm005845552).

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 agm005845552
data_agm005845552
_cell_length_a     5.91942
_cell_length_b     7.52430
_cell_length_c     7.52430
_cell_angle_alpha  76.96617
_cell_angle_beta   66.83666
_cell_angle_gamma  66.83666
_cell_volume       282.27965
_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 0.75000 0.31190 0.18810 1.00000
  K2 K 0.25000 0.68810 0.81190 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.50000 0.00000 0.00000 1.00000
  Ag1 Ag 0.78215 0.21785 0.71785 1.00000
  Ag2 Ag 0.28215 0.21785 0.71785 1.00000
  Ag3 Ag 0.71785 0.78215 0.28215 1.00000
  Ag4 Ag 0.21785 0.78215 0.28215 1.00000
  Ag5 Ag 0.75000 0.89696 0.60304 1.00000
  Ag6 Ag 0.25000 0.10304 0.39696 1.00000
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