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La4PRu

Alexandria ALEX

Alex-ID: agm011727872 · Space group: P1 (#1)

Basic Information

Formula
La4PRu
Alex-ID
agm011727872
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
573.33
ų
Cell a
6.0395
Å
Cell b
8.5982
Å
Cell c
11.3410
Å
α angle
100.88
°
β angle
97.38
°
γ angle
90.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4PRu
La
12.00 · 66.7%
P
3.00 · 16.7%
Ru
3.00 · 16.7%

Energy & Stability

Energy above hull
0.1160
eV/atom
Formation energy
-0.5822
eV/atom
Corrected total energy
-113.6660
eV
Raw total energy
-113.6660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.3165
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC4_4251_spg1

Decomposition

La4Ru La6P5 La7Ru3

Computed at

2024-05-01 07:44:50.057579

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: agm011727872).

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 agm011727872
data_agm011727872
_cell_length_a     6.03947
_cell_length_b     8.59819
_cell_length_c     11.34098
_cell_angle_alpha  100.88301
_cell_angle_beta   97.38489
_cell_angle_gamma  90.09419
_cell_volume       573.32827
_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 0.93793 0.72166 0.21943 1.00000
  La2 La 0.81245 0.38835 0.87032 1.00000
  La3 La 0.44711 0.02758 0.44373 1.00000
  La4 La 0.98103 0.28482 0.56055 1.00000
  La5 La 0.32155 0.61413 0.78796 1.00000
  La6 La 0.43797 0.94674 0.10758 1.00000
  La7 La 0.47200 0.52872 0.44567 1.00000
  La8 La 0.94406 0.21915 0.22532 1.00000
  La9 La 0.81701 0.88345 0.87560 1.00000
  La10 La 0.41086 0.43544 0.08995 1.00000
  La11 La 0.97986 0.82891 0.56082 1.00000
  La12 La 0.33788 0.11525 0.79378 1.00000
  P1 P 0.48800 0.82113 0.62769 1.00000
  P2 P 0.96366 0.51827 0.40342 1.00000
  P3 P 0.48682 0.32606 0.62605 1.00000
  Ru1 Ru 0.64321 0.16704 0.99302 1.00000
  Ru2 Ru 0.62670 0.66664 0.99288 1.00000
  Ru3 Ru 0.89568 0.00793 0.37184 1.00000
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