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LaPu(SiRh)4

Alexandria ALEX

Alex-ID: agm022045839 · Space group: P4/mmm (#123)

Basic Information

Formula
LaPu(SiRh)4
Alex-ID
agm022045839
Elements
4
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
172.22
ų
Cell a
4.1000
Å
Cell b
4.1000
Å
Cell c
10.2451
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPu(SiRh)4
La
1.00 · 10.0%
Pu
1.00 · 10.0%
Si
4.00 · 40.0%
Rh
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-0.9914
eV/atom
Corrected total energy
-80.2714
eV
Raw total energy
-80.2714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
16.5988
Total magnetisation
5.6889
μB

Additional Information

Prototype ID

ABC4D4_3_spg123

Decomposition

Pu(SiRh)2 La(SiRh)2

Computed at

2024-09-13 13:04:49.265374

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: agm022045839).

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 agm022045839
data_agm022045839
_cell_length_a     4.10001
_cell_length_b     4.10001
_cell_length_c     10.24511
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       172.22109
_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 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.00000 0.00000 0.12083 1.00000
  Si2 Si 0.50000 0.50000 0.62914 1.00000
  Si3 Si 0.50000 0.50000 0.37086 1.00000
  Si4 Si 0.00000 0.00000 0.87917 1.00000
  Rh1 Rh 0.50000 0.00000 0.24599 1.00000
  Rh2 Rh 0.00000 0.50000 0.75401 1.00000
  Rh3 Rh 0.00000 0.50000 0.24599 1.00000
  Rh4 Rh 0.50000 0.00000 0.75401 1.00000
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