Navigation

HEAS Data Platform · Materials Science Database

La2P7Ru

Alexandria ALEX

Alex-ID: agm011725852 · Space group: Cm (#8)

Basic Information

Formula
La2P7Ru
Alex-ID
agm011725852
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
205.58
ų
Cell a
4.0022
Å
Cell b
6.0308
Å
Cell c
9.2807
Å
α angle
89.53
°
β angle
77.55
°
γ angle
109.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2P7Ru
La
2.00 · 20.0%
P
7.00 · 70.0%
Ru
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2452
eV/atom
Formation energy
-0.6276
eV/atom
Corrected total energy
-63.2763
eV
Raw total energy
-63.2763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5737
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_525_spg2

Decomposition

La(P3Ru)4 LaP2 P4Ru

Computed at

2024-04-16 12:19:13

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: agm011725852).

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 agm011725852
data_agm011725852
_cell_length_a     4.00224
_cell_length_b     6.03083
_cell_length_c     9.28066
_cell_angle_alpha  89.53035
_cell_angle_beta   77.54714
_cell_angle_gamma  109.37345
_cell_volume       205.57563
_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 0.75052 0.55632 0.40555 1.00000
  La2 La 0.69108 0.87506 0.84361 1.00000
  P1 P 0.21124 0.30497 0.23319 1.00000
  P2 P 0.51759 0.85829 0.17379 1.00000
  P3 P 0.31759 0.23595 0.95160 1.00000
  P4 P 0.19283 0.67450 0.63956 1.00000
  P5 P 0.42312 0.04870 0.55655 1.00000
  P6 P 0.98806 0.05623 0.43247 1.00000
  P7 P 0.98640 0.70039 0.07859 1.00000
  Ru1 Ru 0.76739 0.27447 0.09054 1.00000
Get direct link