Navigation

HEAS Data Platform · Materials Science Database

Li2Pm3Ru7

Alexandria ALEX

Alex-ID: agm024836042 · Space group: R-3m (#166)

Basic Information

Formula
Li2Pm3Ru7
Alex-ID
agm024836042
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
211.34
ų
Cell a
9.4343
Å
Cell b
9.4343
Å
Cell c
9.4343
Å
α angle
32.15
°
β angle
32.15
°
γ angle
32.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Pm3Ru7
Li
2.00 · 16.7%
Pm
3.00 · 25.0%
Ru
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0818
eV/atom
Formation energy
-0.0634
eV/atom
Corrected total energy
-83.7708
eV
Raw total energy
-83.7708
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9987
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Li PmRu2 Ru

Computed at

2025-05-16 20:45:46

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: agm024836042).

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 agm024836042
data_agm024836042
_cell_length_a     9.43433
_cell_length_b     9.43433
_cell_length_c     9.43433
_cell_angle_alpha  32.15142
_cell_angle_beta   32.15142
_cell_angle_gamma  32.15142
_cell_volume       211.33632
_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
  Li1 Li 0.33510 0.33510 0.33510 1.00000
  Li2 Li 0.66490 0.66490 0.66490 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.14086 0.14086 0.14086 1.00000
  Pm3 Pm 0.85914 0.85914 0.85914 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  Ru2 Ru 0.07662 0.58401 0.58401 1.00000
  Ru3 Ru 0.58401 0.58401 0.07662 1.00000
  Ru4 Ru 0.58401 0.07662 0.58401 1.00000
  Ru5 Ru 0.92338 0.41599 0.41599 1.00000
  Ru6 Ru 0.41599 0.92338 0.41599 1.00000
  Ru7 Ru 0.41599 0.41599 0.92338 1.00000
Get direct link