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La3(PRh)4

Alexandria ALEX

Alex-ID: agm005708226 · Space group: Immm (#71)

Basic Information

Formula
La3(PRh)4
Alex-ID
agm005708226
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
206.09
ų
Cell a
4.1228
Å
Cell b
4.0672
Å
Cell c
12.6268
Å
α angle
99.27
°
β angle
99.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(PRh)4
La
3.00 · 27.3%
P
4.00 · 36.4%
Rh
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2292
eV/atom
Corrected total energy
-79.3489
eV
Raw total energy
-79.3489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0495
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

La3(PRh)4

Computed at

2023-06-29 22:43:37.324838

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: agm005708226).

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 agm005708226
data_agm005708226
_cell_length_a     4.12275
_cell_length_b     4.06721
_cell_length_c     12.62682
_cell_angle_alpha  99.26810
_cell_angle_beta   99.39582
_cell_angle_gamma  90.00000
_cell_volume       206.08518
_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 0.35530 0.85531 0.71061 1.00000
  La2 La 0.64470 0.14469 0.28939 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  P1 P 0.80570 0.30570 0.61140 1.00000
  P2 P 0.45162 0.45162 0.90325 1.00000
  P3 P 0.54838 0.54838 0.09675 1.00000
  P4 P 0.19430 0.69430 0.38860 1.00000
  Rh1 Rh 0.24744 0.24744 0.49488 1.00000
  Rh2 Rh 0.09760 0.59760 0.19520 1.00000
  Rh3 Rh 0.90240 0.40240 0.80480 1.00000
  Rh4 Rh 0.75256 0.75256 0.50512 1.00000
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