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KCr2In

Alexandria ALEX

Alex-ID: agm003987203 · Space group: Imm2 (#44)

Basic Information

Formula
KCr2In
Alex-ID
agm003987203
Elements
3
Sites
4
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
95.11
ų
Cell a
6.3155
Å
Cell b
6.3155
Å
Cell c
6.3155
Å
α angle
151.41
°
β angle
127.31
°
γ angle
61.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCr2In
Cr
2.00 · 50.0%
In
1.00 · 25.0%
K
1.00 · 25.0%

Energy & Stability

Energy above hull
0.8243
eV/atom
Formation energy
0.7640
eV/atom
Corrected total energy
-20.0625
eV
Raw total energy
-20.0625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
2.5558
Total magnetisation
0.1478
μB

Additional Information

Prototype ID

ABC2_6853_spg71

Decomposition

K8In11 K Cr

Computed at

2023-03-10 21:49:23.120976

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: agm003987203).

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 agm003987203
data_agm003987203
_cell_length_a     6.31554
_cell_length_b     6.31554
_cell_length_c     6.31554
_cell_angle_alpha  151.41073
_cell_angle_beta   127.30963
_cell_angle_gamma  61.04028
_cell_volume       95.10948
_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
  Cr1 Cr 0.94790 0.94790 0.00000 1.00000
  Cr2 Cr 0.77429 0.27429 0.50000 1.00000
  In1 In 0.53721 0.53721 1.00000 1.00000
  K1 K 0.24060 0.74060 0.50000 1.00000
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