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La2P3Rh12Pb

Alexandria ALEX

Alex-ID: agm004503545 · Space group: R-3m (#166)

Basic Information

Formula
La2P3Rh12Pb
Alex-ID
agm004503545
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
333.45
ų
Cell a
7.3896
Å
Cell b
7.3896
Å
Cell c
7.3896
Å
α angle
67.94
°
β angle
67.94
°
γ angle
67.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2P3Rh12Pb
La
2.00 · 11.1%
P
3.00 · 16.7%
Rh
12.00 · 66.7%
Pb
1.00 · 5.6%

Energy & Stability

Energy above hull
0.4185
eV/atom
Formation energy
-0.2242
eV/atom
Corrected total energy
-122.0453
eV
Raw total energy
-122.0453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3988
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_99_spg166

Decomposition

La2PRh6 LaP2Rh5 Rh RhPb

Computed at

2022-06-20 22:11:28.318938

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: agm004503545).

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 agm004503545
data_agm004503545
_cell_length_a     7.38960
_cell_length_b     7.38960
_cell_length_c     7.38960
_cell_angle_alpha  67.94369
_cell_angle_beta   67.94369
_cell_angle_gamma  67.94369
_cell_volume       333.44992
_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
  La1 La 0.60181 0.60181 0.60181 1.00000
  La2 La 0.39819 0.39819 0.39819 1.00000
  P1 P 0.50000 0.00000 0.00000 1.00000
  P2 P 0.00000 0.50000 0.00000 1.00000
  P3 P 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.33636 0.33636 0.90780 1.00000
  Rh2 Rh 0.85424 0.85424 0.39429 1.00000
  Rh3 Rh 0.39429 0.85424 0.85424 1.00000
  Rh4 Rh 0.90780 0.33636 0.33636 1.00000
  Rh5 Rh 0.85424 0.39429 0.85424 1.00000
  Rh6 Rh 0.33636 0.90780 0.33636 1.00000
  Rh7 Rh 0.66364 0.66364 0.09220 1.00000
  Rh8 Rh 0.14576 0.14576 0.60571 1.00000
  Rh9 Rh 0.60571 0.14576 0.14576 1.00000
  Rh10 Rh 0.09220 0.66364 0.66364 1.00000
  Rh11 Rh 0.14576 0.60571 0.14576 1.00000
  Rh12 Rh 0.66364 0.09220 0.66364 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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