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Li4Cr3RuO8

Alexandria ALEX

Alex-ID: agm011677809 · Space group: P-1 (#2)

Basic Information

Formula
Li4Cr3RuO8
Alex-ID
agm011677809
Elements
4
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
149.77
ų
Cell a
5.1662
Å
Cell b
5.1600
Å
Cell c
5.9585
Å
α angle
89.98
°
β angle
106.79
°
γ angle
99.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Cr3RuO8
Li
4.00 · 25.0%
Cr
3.00 · 18.8%
Ru
1.00 · 6.3%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0451
eV/atom
Formation energy
-2.1633
eV/atom
Corrected total energy
-120.0791
eV
Raw total energy
-108.4218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0384
eV
DOS at Fermi level
7.9842
Total magnetisation
7.9952
μB

Additional Information

Prototype ID

AB3C4D8_36_spg2

Decomposition

Li2RuO3 LiCrO2 Ru RuO2

Computed at

2024-08-14 10:41:34.071831

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: agm011677809).

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 agm011677809
data_agm011677809
_cell_length_a     5.16618
_cell_length_b     5.16000
_cell_length_c     5.95849
_cell_angle_alpha  89.97611
_cell_angle_beta   106.78656
_cell_angle_gamma  99.55237
_cell_volume       149.77114
_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 0.50164 0.75159 0.62602 1.00000
  Li2 Li 0.49836 0.24841 0.37398 1.00000
  Li3 Li 0.49712 0.25348 0.87490 1.00000
  Li4 Li 0.50288 0.74652 0.12510 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.99914 0.49988 0.74975 1.00000
  Cr3 Cr 0.00086 0.50012 0.25025 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  O1 O 0.22952 0.86702 0.81391 1.00000
  O2 O 0.77048 0.13298 0.18609 1.00000
  O3 O 0.76860 0.13215 0.69867 1.00000
  O4 O 0.23140 0.86785 0.30133 1.00000
  O5 O 0.22366 0.36960 0.05546 1.00000
  O6 O 0.77634 0.63040 0.94454 1.00000
  O7 O 0.23120 0.38260 0.55851 1.00000
  O8 O 0.76880 0.61740 0.44149 1.00000
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