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P7Rh12

Alexandria ALEX

Alex-ID: agm005238247 · Space group: P-6 (#174)

Basic Information

Formula
P7Rh12
Alex-ID
agm005238247
Elements
2
Sites
19
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
256.72
ų
Cell a
9.1575
Å
Cell b
9.1575
Å
Cell c
3.5349
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P7Rh12
P
7.00 · 36.8%
Rh
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1253
eV/atom
Formation energy
-0.6156
eV/atom
Corrected total energy
-137.7831
eV
Raw total energy
-137.7831
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2419
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A7B12_3_spg174

Decomposition

P2Rh PRh2

Computed at

2023-05-07 23:50:03.385303

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: agm005238247).

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 agm005238247
data_agm005238247
_cell_length_a     9.15748
_cell_length_b     9.15748
_cell_length_c     3.53494
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       256.72331
_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
  P1 P 0.00000 0.00000 0.50000 1.00000
  P2 P 0.44303 0.28470 0.50000 1.00000
  P3 P 0.71530 0.15833 0.50000 1.00000
  P4 P 0.84167 0.55697 0.50000 1.00000
  P5 P 0.55594 0.71875 0.00000 1.00000
  P6 P 0.28125 0.83720 0.00000 1.00000
  P7 P 0.16280 0.44406 0.00000 1.00000
  Rh1 Rh 0.01478 0.25262 0.50000 1.00000
  Rh2 Rh 0.74738 0.76215 0.50000 1.00000
  Rh3 Rh 0.23785 0.98522 0.50000 1.00000
  Rh4 Rh 0.98918 0.76066 0.00000 1.00000
  Rh5 Rh 0.23934 0.22852 0.00000 1.00000
  Rh6 Rh 0.77148 0.01082 0.00000 1.00000
  Rh7 Rh 0.38547 0.51731 0.50000 1.00000
  Rh8 Rh 0.48269 0.86815 0.50000 1.00000
  Rh9 Rh 0.13185 0.61453 0.50000 1.00000
  Rh10 Rh 0.62579 0.48633 0.00000 1.00000
  Rh11 Rh 0.51367 0.13946 0.00000 1.00000
  Rh12 Rh 0.86054 0.37421 0.00000 1.00000
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