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K2Rh3Se7

Alexandria ALEX

Alex-ID: agm040765289 · Space group: Cm (#8)

Basic Information

Formula
K2Rh3Se7
Alex-ID
agm040765289
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
301.36
ų
Cell a
6.4170
Å
Cell b
6.4170
Å
Cell c
8.2797
Å
α angle
86.56
°
β angle
93.44
°
γ angle
62.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Rh3Se7
K
2.00 · 16.7%
Rh
3.00 · 25.0%
Se
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0464
eV/atom
Formation energy
-0.5850
eV/atom
Corrected total energy
-55.7125
eV
Raw total energy
-55.7125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2727
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_481_spg162

Decomposition

K(RhSe2)4 KRhSe2 KSe

Computed at

2025-03-11 08:47:32

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: agm040765289).

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 agm040765289
data_agm040765289
_cell_length_a     6.41703
_cell_length_b     6.41703
_cell_length_c     8.27967
_cell_angle_alpha  86.55702
_cell_angle_beta   93.44298
_cell_angle_gamma  62.84987
_cell_volume       301.35600
_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 0.35044 0.27518 0.02479 1.00000
  K2 K 0.72482 0.64956 0.02479 1.00000
  Rh1 Rh 0.13766 0.19933 0.50194 1.00000
  Rh2 Rh 0.80067 0.86234 0.50194 1.00000
  Rh3 Rh 0.48072 0.51928 0.50689 1.00000
  Se1 Se 0.15134 0.84866 0.93748 1.00000
  Se2 Se 0.84174 0.49626 0.65792 1.00000
  Se3 Se 0.77019 0.22981 0.34262 1.00000
  Se4 Se 0.11019 0.56106 0.34683 1.00000
  Se5 Se 0.50374 0.15826 0.65792 1.00000
  Se6 Se 0.16163 0.83837 0.64776 1.00000
  Se7 Se 0.43894 0.88981 0.34683 1.00000
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