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La(Pa4Rh3)2

Alexandria ALEX

Alex-ID: agm072267892 · Space group: P-1 (#2)

Basic Information

Formula
La(Pa4Rh3)2
Alex-ID
agm072267892
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
327.70
ų
Cell a
6.0198
Å
Cell b
7.8083
Å
Cell c
7.9604
Å
α angle
75.57
°
β angle
73.63
°
γ angle
67.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Pa4Rh3)2
La
1.00 · 6.7%
Pa
8.00 · 53.3%
Rh
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1168
eV/atom
Formation energy
-0.4930
eV/atom
Corrected total energy
-132.4205
eV
Raw total energy
-132.4205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.0906
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_355_spg2

Decomposition

LaPaRh2 PaRh Pa

Computed at

2024-10-07 09:14:32.796300

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: agm072267892).

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 agm072267892
data_agm072267892
_cell_length_a     6.01983
_cell_length_b     7.80830
_cell_length_c     7.96039
_cell_angle_alpha  75.56848
_cell_angle_beta   73.62559
_cell_angle_gamma  67.62593
_cell_volume       327.69862
_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 0.00000 1.00000
  Pa1 Pa 0.73558 0.79731 0.76261 1.00000
  Pa2 Pa 0.26442 0.20269 0.23739 1.00000
  Pa3 Pa 0.77815 0.38521 0.56957 1.00000
  Pa4 Pa 0.37684 0.55379 0.82931 1.00000
  Pa5 Pa 0.64829 0.78188 0.42811 1.00000
  Pa6 Pa 0.22185 0.61479 0.43043 1.00000
  Pa7 Pa 0.62316 0.44621 0.17069 1.00000
  Pa8 Pa 0.35171 0.21812 0.57189 1.00000
  Rh1 Rh 0.15646 0.92143 0.62075 1.00000
  Rh2 Rh 0.01357 0.58600 0.13862 1.00000
  Rh3 Rh 0.50085 0.15904 0.87423 1.00000
  Rh4 Rh 0.84354 0.07857 0.37925 1.00000
  Rh5 Rh 0.98643 0.41400 0.86138 1.00000
  Rh6 Rh 0.49915 0.84096 0.12577 1.00000
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