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K5Rh24

Alexandria ALEX

Alex-ID: agm006216601 · Space group: I-43m (#217)

Alexandria Database API

Basic Information

Formula
K5Rh24
Alex-ID
agm006216601
Elements
2
Sites
29
Space group
I-43m (#217)
Crystal system
cubic
Volume
476.49
ų
Cell a
8.5223
Å
Cell b
8.5223
Å
Cell c
8.5223
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5Rh24
K
5.00 · 17.2%
Rh
24.00 · 82.8%

Energy & Stability

Energy above hull
0.5242
eV/atom
Formation energy
0.5242
eV/atom
Corrected total energy
-166.7429
eV
Raw total energy
-166.7429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
53.5052
Total magnetisation
0.0355
μB

Additional Information

Prototype ID

A5B24_0_spg217

Decomposition

Rh K

Computed at

2023-11-27 17:25:37.466792

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: agm006216601).

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 agm006216601
data_agm006216601
_cell_length_a     8.52233
_cell_length_b     8.52233
_cell_length_c     8.52233
_cell_angle_alpha  109.47118
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       476.48960
_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 0.64274 0.00000 1.00000
  K2 K 0.64274 0.00000 0.00000 1.00000
  K3 K 0.00000 0.00000 0.64274 1.00000
  K4 K 0.35726 0.35726 0.35726 1.00000
  K5 K 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.18938 0.38320 0.00000 1.00000
  Rh2 Rh 0.38320 0.18938 0.00000 1.00000
  Rh3 Rh 0.81062 0.81062 0.19383 1.00000
  Rh4 Rh 0.61680 0.61680 0.80617 1.00000
  Rh5 Rh 0.81062 0.19383 0.81062 1.00000
  Rh6 Rh 0.61680 0.80617 0.61680 1.00000
  Rh7 Rh 0.38320 0.00000 0.18938 1.00000
  Rh8 Rh 0.18938 0.00000 0.38320 1.00000
  Rh9 Rh 0.00000 0.38320 0.18938 1.00000
  Rh10 Rh 0.00000 0.18938 0.38320 1.00000
  Rh11 Rh 0.80617 0.61680 0.61680 1.00000
  Rh12 Rh 0.19383 0.81062 0.81062 1.00000
  Rh13 Rh 0.66915 0.40250 1.00000 1.00000
  Rh14 Rh 0.40250 0.66915 1.00000 1.00000
  Rh15 Rh 0.33085 0.33085 0.73336 1.00000
  Rh16 Rh 0.59750 0.59750 0.26664 1.00000
  Rh17 Rh 0.33085 0.73336 0.33085 1.00000
  Rh18 Rh 0.59750 0.26664 0.59750 1.00000
  Rh19 Rh 0.40250 1.00000 0.66915 1.00000
  Rh20 Rh 0.66915 1.00000 0.40250 1.00000
  Rh21 Rh 1.00000 0.40250 0.66915 1.00000
  Rh22 Rh 1.00000 0.66915 0.40250 1.00000
  Rh23 Rh 0.26664 0.59750 0.59750 1.00000
  Rh24 Rh 0.73336 0.33085 0.33085 1.00000
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