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KIn2Rh

Alexandria ALEX

Alex-ID: agm002843530 · Space group: I4_1/amd (#141)

Basic Information

Formula
KIn2Rh
Alex-ID
agm002843530
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
316.94
ų
Cell a
6.2957
Å
Cell b
6.2957
Å
Cell c
9.1521
Å
α angle
69.88
°
β angle
69.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KIn2Rh
K
2.00 · 25.0%
Rh
2.00 · 25.0%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3027
eV/atom
Formation energy
0.0383
eV/atom
Corrected total energy
-27.6795
eV
Raw total energy
-27.6795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0394
eV
DOS at Fermi level
0.2786
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

K8In11 InRh K

Computed at

2017-02-21 07:45:29

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: agm002843530).

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 agm002843530
data_agm002843530
_cell_length_a     6.29566
_cell_length_b     6.29566
_cell_length_c     9.15213
_cell_angle_alpha  69.88257
_cell_angle_beta   69.88257
_cell_angle_gamma  90.00000
_cell_volume       316.94352
_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 0.00000 1.00000
  K2 K 0.25000 0.75000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.75000 0.25000 0.50000 1.00000
  In1 In 0.87564 0.12500 0.25000 1.00000
  In2 In 0.87436 0.62500 0.25000 1.00000
  In3 In 0.37500 0.12436 0.75000 1.00000
  In4 In 0.87500 0.12564 0.75000 1.00000
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