Li7Cr4RuO12

Alexandria ALEX

Alex-ID: agm021309985 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Li7Cr4RuO12

Alex-ID

agm021309985

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

222.82

Å³

Cell a

5.1435

Cell b

5.9498

Cell c

7.8659

α angle

100.93

β angle

96.20

γ angle

106.82

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li7Cr4RuO12

7.00 · 29.2%

4.00 · 16.7%

1.00 · 4.2%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.0342

eV/atom

Formation energy

-2.2047

eV/atom

Corrected total energy

-173.5764

Raw total energy

-157.0969

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0216

DOS at Fermi level

5.3939

Total magnetisation

14.6967

μB

Additional Information

Prototype ID

AB4C7D12_31_spg1

Decomposition

LiCrO2 Li3RuO4

Computed at

2024-08-14 10:56:51.134410

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: agm021309985).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm021309985
data_agm021309985
_cell_length_a     5.14349
_cell_length_b     5.94983
_cell_length_c     7.86590
_cell_angle_alpha  100.92700
_cell_angle_beta   96.19942
_cell_angle_gamma  106.81833
_cell_volume       222.82397
_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 0.51252 0.09688 0.84732 1.00000
  Li2 Li 0.49319 0.57402 0.83566 1.00000
  Li3 Li 0.49789 0.25521 0.51220 1.00000
  Li4 Li 0.49632 0.74985 0.51045 1.00000
  Li5 Li 0.50802 0.40700 0.14162 1.00000
  Li6 Li 0.49207 0.91177 0.14857 1.00000
  Li7 Li 0.00290 0.49299 0.99183 1.00000
  Cr1 Cr 0.00393 0.00579 0.99631 1.00000
  Cr2 Cr 0.00021 0.17363 0.67316 1.00000
  Cr3 Cr 0.00124 0.66515 0.67623 1.00000
  Cr4 Cr 0.99702 0.33220 0.33033 1.00000
  Ru1 Ru 0.99745 0.82732 0.32859 1.00000
  O1 O 0.22898 0.79718 0.91042 1.00000
  O2 O 0.23492 0.27639 0.91074 1.00000
  O3 O 0.22153 0.94992 0.57445 1.00000
  O4 O 0.22354 0.45178 0.58032 1.00000
  O5 O 0.22628 0.11551 0.25028 1.00000
  O6 O 0.23026 0.62893 0.26193 1.00000
  O7 O 0.76603 0.37791 0.73989 1.00000
  O8 O 0.77522 0.88299 0.75355 1.00000
  O9 O 0.77262 0.55082 0.41606 1.00000
  O10 O 0.77619 0.04592 0.41953 1.00000
  O11 O 0.76938 0.72575 0.09756 1.00000
  O12 O 0.77230 0.20511 0.09298 1.00000

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