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K2InRhF8

Alexandria ALEX

Alex-ID: agm061668052 · Space group: P-1 (#2)

Basic Information

Formula
K2InRhF8
Alex-ID
agm061668052
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
216.00
ų
Cell a
5.3368
Å
Cell b
6.6007
Å
Cell c
6.8026
Å
α angle
76.25
°
β angle
71.60
°
γ angle
74.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2InRhF8
K
2.00 · 16.7%
In
1.00 · 8.3%
Rh
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0176
eV/atom
Formation energy
-2.6242
eV/atom
Corrected total energy
-55.1799
eV
Raw total energy
-55.1799
eV

Electronic Structure

Indirect band gap
1.4104
eV
Direct band gap
1.4338
eV
DOS at Fermi level
-0.0012
Total magnetisation
0.1379
μB

Additional Information

Prototype ID

ABC2D8_460_spg2

Decomposition

KIn2F7 K2Rh5F17 K5Rh3F14

Computed at

2024-12-31 04:09:48

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: agm061668052).

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 agm061668052
data_agm061668052
_cell_length_a     5.33681
_cell_length_b     6.60073
_cell_length_c     6.80263
_cell_angle_alpha  76.25273
_cell_angle_beta   71.60261
_cell_angle_gamma  74.48318
_cell_volume       216.00133
_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 0.36233 0.31448 0.87806 1.00000
  K2 K 0.63767 0.68552 0.12194 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
  F1 F 0.23200 0.66923 0.55292 1.00000
  F2 F 0.22218 0.01935 0.19719 1.00000
  F3 F 0.76823 0.79563 0.44983 1.00000
  F4 F 0.76800 0.33077 0.44708 1.00000
  F5 F 0.77782 0.98065 0.80281 1.00000
  F6 F 0.23177 0.20437 0.55017 1.00000
  F7 F 0.17853 0.53889 0.19047 1.00000
  F8 F 0.82147 0.46111 0.80953 1.00000
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