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Li2Fe(CuO3)2

Alexandria ALEX

Alex-ID: agm005508460 · Space group: C2/m (#12)

Basic Information

Formula
Li2Fe(CuO3)2
Alex-ID
agm005508460
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
107.94
ų
Cell a
6.6889
Å
Cell b
6.6889
Å
Cell c
5.8904
Å
α angle
75.95
°
β angle
75.95
°
γ angle
25.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Fe(CuO3)2
Li
2.00 · 18.2%
Fe
1.00 · 9.1%
Cu
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1633
eV/atom
Formation energy
-1.3271
eV/atom
Corrected total energy
-64.9581
eV
Raw total energy
-58.0113
eV

Electronic Structure

Indirect band gap
0.1585
eV
Direct band gap
0.3126
eV
DOS at Fermi level
0.7575
Total magnetisation
6.0197
μB

Additional Information

Prototype ID

AB2C2D6_54_spg12

Decomposition

LiCu2O3 Cu5O6 LiFeO2 LiO8

Computed at

2023-03-15 10:41:44.912988

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: agm005508460).

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 agm005508460
data_agm005508460
_cell_length_a     6.68890
_cell_length_b     6.68890
_cell_length_c     5.89044
_cell_angle_alpha  75.94816
_cell_angle_beta   75.94816
_cell_angle_gamma  25.01608
_cell_volume       107.94496
_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 0.84301 0.84301 0.81414 1.00000
  Li2 Li 0.15699 0.15699 0.18586 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.83597 0.83597 0.33800 1.00000
  Cu2 Cu 0.16403 0.16403 0.66200 1.00000
  O1 O 0.65315 0.65315 0.90967 1.00000
  O2 O 0.99677 0.99677 0.21622 1.00000
  O3 O 0.32130 0.32130 0.57811 1.00000
  O4 O 0.00323 0.00323 0.78378 1.00000
  O5 O 0.34685 0.34685 0.09033 1.00000
  O6 O 0.67870 0.67870 0.42189 1.00000
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