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K3P2Rh3

Alexandria ALEX

Alex-ID: agm009017680 · Space group: Cmcm (#63)

Basic Information

Formula
K3P2Rh3
Alex-ID
agm009017680
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
399.26
ų
Cell a
7.1310
Å
Cell b
7.1310
Å
Cell c
13.4089
Å
α angle
90.00
°
β angle
90.00
°
γ angle
144.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3P2Rh3
K
6.00 · 37.5%
P
4.00 · 25.0%
Rh
6.00 · 37.5%

Energy & Stability

Energy above hull
0.2325
eV/atom
Formation energy
-0.2857
eV/atom
Corrected total energy
-76.9321
eV
Raw total energy
-76.9321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0483
eV
DOS at Fermi level
8.4527
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_1473_spg12

Decomposition

KPRh PRh2 K

Computed at

2024-03-07 16:52:59.829756

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: agm009017680).

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 agm009017680
data_agm009017680
_cell_length_a     7.13101
_cell_length_b     7.13101
_cell_length_c     13.40891
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  144.15804
_cell_volume       399.26456
_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 0.07509 0.92491 0.60486 1.00000
  K2 K 0.92491 0.07509 0.10486 1.00000
  K3 K 0.07509 0.92491 0.89514 1.00000
  K4 K 0.92491 0.07509 0.39514 1.00000
  K5 K 0.40671 0.59329 0.75000 1.00000
  K6 K 0.59329 0.40671 0.25000 1.00000
  P1 P 0.20251 0.79749 0.10054 1.00000
  P2 P 0.79749 0.20251 0.60054 1.00000
  P3 P 0.20251 0.79749 0.39946 1.00000
  P4 P 0.79749 0.20251 0.89946 1.00000
  Rh1 Rh 0.29575 0.70425 0.54389 1.00000
  Rh2 Rh 0.70425 0.29575 0.04389 1.00000
  Rh3 Rh 0.29575 0.70425 0.95611 1.00000
  Rh4 Rh 0.70425 0.29575 0.45611 1.00000
  Rh5 Rh 0.71802 0.28198 0.75000 1.00000
  Rh6 Rh 0.28198 0.71802 0.25000 1.00000
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