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Li2Pm2RuO6

Alexandria ALEX

Alex-ID: agm004580757 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Li2Pm2RuO6
Alex-ID
agm004580757
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
152.08
ų
Cell a
5.9378
Å
Cell b
5.9378
Å
Cell c
5.1732
Å
α angle
95.98
°
β angle
95.98
°
γ angle
121.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Pm2RuO6
Li
2.00 · 18.2%
Pm
2.00 · 18.2%
Ru
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1752
eV/atom
Formation energy
-2.5813
eV/atom
Corrected total energy
-80.7480
eV
Raw total energy
-76.5343
eV

Electronic Structure

Indirect band gap
0.0041
eV
Direct band gap
0.0162
eV
DOS at Fermi level
5.3011
Total magnetisation
2.0001
μB

Additional Information

Prototype ID

AB2C2D6_367_spg12

Decomposition

Li2RuO3 Pm2O3

Computed at

2022-06-24 02:29:29.310560

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: agm004580757).

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 agm004580757
data_agm004580757
_cell_length_a     5.93783
_cell_length_b     5.93783
_cell_length_c     5.17316
_cell_angle_alpha  95.97744
_cell_angle_beta   95.97744
_cell_angle_gamma  121.42171
_cell_volume       152.07982
_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 0.88600 0.11400 0.00000 1.00000
  Li2 Li 0.11400 0.88600 0.00000 1.00000
  Pm1 Pm 0.33869 0.66131 0.50000 1.00000
  Pm2 Pm 0.66131 0.33869 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  O1 O 0.75677 0.75677 0.73605 1.00000
  O2 O 0.02539 0.32945 0.71445 1.00000
  O3 O 0.24323 0.24323 0.26395 1.00000
  O4 O 0.32945 0.02539 0.71445 1.00000
  O5 O 0.97461 0.67055 0.28555 1.00000
  O6 O 0.67055 0.97461 0.28555 1.00000
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