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K2PRhCO7

Alexandria ALEX

Alex-ID: agm010907758 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
K2PRhCO7
Alex-ID
agm010907758
Elements
5
Sites
24
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
365.43
ų
Cell a
6.6833
Å
Cell b
5.5603
Å
Cell c
9.8381
Å
α angle
88.25
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2PRhCO7
K
4.00 · 16.7%
P
2.00 · 8.3%
Rh
2.00 · 8.3%
C
2.00 · 8.3%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
-2.0857
eV/atom
Corrected total energy
-167.8508
eV
Raw total energy
-158.0187
eV

Electronic Structure

Indirect band gap
0.9803
eV
Direct band gap
0.9899
eV
DOS at Fermi level
-0.0528
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E7_59_spg2

Decomposition

K(RhO2)4 K5P3O10 K2CO3 Rh CO2

Computed at

2024-05-11 02:16:30.742550

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: agm010907758).

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 agm010907758
data_agm010907758
_cell_length_a     6.68329
_cell_length_b     5.56032
_cell_length_c     9.83812
_cell_angle_alpha  88.25445
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       365.42669
_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 0.47517 0.74934 0.24727 1.00000
  K2 K 0.02483 0.74934 0.24727 1.00000
  K3 K 0.52483 0.25066 0.75273 1.00000
  K4 K 0.97517 0.25066 0.75273 1.00000
  P1 P 0.25000 0.21993 0.42826 1.00000
  P2 P 0.75000 0.78007 0.57174 1.00000
  Rh1 Rh 0.25000 0.72408 0.64561 1.00000
  Rh2 Rh 0.75000 0.27592 0.35439 1.00000
  C1 C 0.75000 0.23646 0.10156 1.00000
  C2 C 0.25000 0.76354 0.89844 1.00000
  O1 O 0.25000 0.78500 0.02339 1.00000
  O2 O 0.75000 0.21500 0.97661 1.00000
  O3 O 0.75000 0.44276 0.16500 1.00000
  O4 O 0.25000 0.55724 0.83500 1.00000
  O5 O 0.75000 0.05265 0.19139 1.00000
  O6 O 0.25000 0.94735 0.80861 1.00000
  O7 O 0.75000 0.62920 0.44214 1.00000
  O8 O 0.25000 0.37080 0.55786 1.00000
  O9 O 0.25000 0.94382 0.46522 1.00000
  O10 O 0.75000 0.05618 0.53478 1.00000
  O11 O 0.06543 0.27950 0.33455 1.00000
  O12 O 0.43457 0.27950 0.33455 1.00000
  O13 O 0.56543 0.72050 0.66545 1.00000
  O14 O 0.93457 0.72050 0.66545 1.00000
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