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Cs3P2Rh3

Alexandria ALEX

Alex-ID: agm009017993 · Space group: Cmcm (#63)

Basic Information

Formula
Cs3P2Rh3
Alex-ID
agm009017993
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
639.28
ų
Cell a
11.2904
Å
Cell b
11.2904
Å
Cell c
13.0999
Å
α angle
90.00
°
β angle
90.00
°
γ angle
157.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3P2Rh3
Cs
6.00 · 37.5%
P
4.00 · 25.0%
Rh
6.00 · 37.5%

Energy & Stability

Energy above hull
0.2396
eV/atom
Formation energy
-0.2771
eV/atom
Corrected total energy
-75.3195
eV
Raw total energy
-75.3195
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
11.6976
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_123_spg63

Decomposition

Cs(PRh)2 PRh2 Cs

Computed at

2024-03-18 01:24:24.102016

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: agm009017993).

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 agm009017993
data_agm009017993
_cell_length_a     11.29044
_cell_length_b     11.29044
_cell_length_c     13.09990
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.49102
_cell_volume       639.28299
_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
  Cs1 Cs 0.61782 0.38218 0.59145 1.00000
  Cs2 Cs 0.38218 0.61782 0.09145 1.00000
  Cs3 Cs 0.61782 0.38218 0.90855 1.00000
  Cs4 Cs 0.38218 0.61782 0.40855 1.00000
  Cs5 Cs 0.87954 0.12046 0.75000 1.00000
  Cs6 Cs 0.12046 0.87954 0.25000 1.00000
  P1 P 0.72560 0.27440 0.10344 1.00000
  P2 P 0.27440 0.72560 0.60344 1.00000
  P3 P 0.72560 0.27440 0.39656 1.00000
  P4 P 0.27440 0.72560 0.89656 1.00000
  Rh1 Rh 0.76998 0.23002 0.55619 1.00000
  Rh2 Rh 0.23002 0.76998 0.05619 1.00000
  Rh3 Rh 0.76998 0.23002 0.94381 1.00000
  Rh4 Rh 0.23002 0.76998 0.44381 1.00000
  Rh5 Rh 0.22352 0.77648 0.75000 1.00000
  Rh6 Rh 0.77648 0.22352 0.25000 1.00000
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