Li4CrRu2O7

Alexandria ALEX

Alex-ID: agm020167321 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Li4CrRu2O7

Alex-ID

agm020167321

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

262.71

Å³

Cell a

5.2196

Cell b

5.1896

Cell c

10.1937

α angle

98.95

β angle

100.59

γ angle

99.51

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li4CrRu2O7

8.00 · 28.6%

2.00 · 7.1%

4.00 · 14.3%

14.00 · 50.0%

Energy & Stability

Energy above hull

0.0343

eV/atom

Formation energy

-1.9189

eV/atom

Corrected total energy

-194.8036

Raw total energy

-180.9456

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0106

DOS at Fermi level

6.8479

Total magnetisation

-0.0849

μB

Additional Information

Prototype ID

AB2C4D7_42_spg2

Decomposition

Li2RuO3 LiCrO2 Ru RuO2

Computed at

2024-08-14 11:00:27.841112

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: agm020167321).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm020167321
data_agm020167321
_cell_length_a     5.21957
_cell_length_b     5.18956
_cell_length_c     10.19372
_cell_angle_alpha  98.95407
_cell_angle_beta   100.58903
_cell_angle_gamma  99.51344
_cell_volume       262.71150
_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 0.78021 0.64168 0.29481 1.00000
  Li2 Li 0.64197 0.08203 0.14688 1.00000
  Li3 Li 0.50000 0.50000 0.00000 1.00000
  Li4 Li 0.08884 0.76351 0.56971 1.00000
  Li5 Li 0.91116 0.23649 0.43029 1.00000
  Li6 Li 0.35803 0.91797 0.85312 1.00000
  Li7 Li 0.21979 0.35832 0.70519 1.00000
  Li8 Li 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.21688 0.36839 0.21965 1.00000
  Cr2 Cr 0.78312 0.63161 0.78035 1.00000
  Ru1 Ru 0.07222 0.79770 0.07430 1.00000
  Ru2 Ru 0.92778 0.20230 0.92570 1.00000
  Ru3 Ru 0.65055 0.06765 0.64598 1.00000
  Ru4 Ru 0.34945 0.93235 0.35402 1.00000
  O1 O 0.14323 0.58133 0.38306 1.00000
  O2 O 0.00396 0.02508 0.24893 1.00000
  O3 O 0.87783 0.43284 0.10265 1.00000
  O4 O 0.45342 0.71936 0.68248 1.00000
  O5 O 0.31029 0.12534 0.53414 1.00000
  O6 O 0.72009 0.84372 0.95759 1.00000
  O7 O 0.58015 0.29019 0.82146 1.00000
  O8 O 0.41985 0.70981 0.17854 1.00000
  O9 O 0.27991 0.15628 0.04241 1.00000
  O10 O 0.12217 0.56716 0.89735 1.00000
  O11 O 0.68971 0.87466 0.46586 1.00000
  O12 O 0.54658 0.28064 0.31752 1.00000
  O13 O 0.99604 0.97492 0.75107 1.00000
  O14 O 0.85677 0.41867 0.61694 1.00000

Get direct link