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LaP8Ru

Alexandria ALEX

Alex-ID: agm011728362 · Space group: P1 (#1)

Basic Information

Formula
LaP8Ru
Alex-ID
agm011728362
Elements
3
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
402.00
ų
Cell a
7.0130
Å
Cell b
6.8889
Å
Cell c
8.7565
Å
α angle
93.09
°
β angle
97.53
°
γ angle
105.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaP8Ru
La
2.00 · 10.0%
P
16.00 · 80.0%
Ru
2.00 · 10.0%

Energy & Stability

Energy above hull
0.2225
eV/atom
Formation energy
-0.3385
eV/atom
Corrected total energy
-121.7352
eV
Raw total energy
-121.7352
eV

Electronic Structure

Indirect band gap
0.2604
eV
Direct band gap
0.3875
eV
DOS at Fermi level
1.7497
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC8_130_spg1

Decomposition

LaP5 LaP2 P4Ru

Computed at

2024-05-01 00:26:17.348465

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: agm011728362).

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 agm011728362
data_agm011728362
_cell_length_a     7.01304
_cell_length_b     6.88886
_cell_length_c     8.75646
_cell_angle_alpha  93.08519
_cell_angle_beta   97.53452
_cell_angle_gamma  105.68650
_cell_volume       401.99823
_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 0.37686 0.67703 0.83913 1.00000
  La2 La 0.83548 0.21410 0.63689 1.00000
  P1 P 0.09996 0.96227 0.77548 1.00000
  P2 P 0.24275 0.40545 0.54895 1.00000
  P3 P 0.81974 0.69722 0.75034 1.00000
  P4 P 0.50658 0.36896 0.47038 1.00000
  P5 P 0.72533 0.68193 0.49530 1.00000
  P6 P 0.05600 0.00953 0.22477 1.00000
  P7 P 0.63439 0.62357 0.13000 1.00000
  P8 P 0.11011 0.24623 0.93145 1.00000
  P9 P 0.45264 0.82427 0.20498 1.00000
  P10 P 0.86053 0.15223 0.07006 1.00000
  P11 P 0.50474 0.87104 0.45948 1.00000
  P12 P 0.83060 0.32033 0.28802 1.00000
  P13 P 0.51410 0.31675 0.21168 1.00000
  P14 P 0.20383 0.70383 0.50607 1.00000
  P15 P 0.59247 0.12996 0.90122 1.00000
  P16 P 0.13787 0.70096 0.11201 1.00000
  Ru1 Ru 0.93325 0.68431 0.30760 1.00000
  Ru2 Ru 0.31412 0.04526 0.05113 1.00000
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