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Li5Fe4CuO10

Alexandria ALEX

Alex-ID: agm010769370 · Space group: P-1 (#2)

Basic Information

Formula
Li5Fe4CuO10
Alex-ID
agm010769370
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
187.05
ų
Cell a
5.1448
Å
Cell b
5.9775
Å
Cell c
6.6757
Å
α angle
103.43
°
β angle
97.40
°
γ angle
106.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Fe4CuO10
Li
5.00 · 25.0%
Fe
4.00 · 20.0%
Cu
1.00 · 5.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
-1.9194
eV/atom
Corrected total energy
-135.5503
eV
Raw total energy
-117.5954
eV

Electronic Structure

Indirect band gap
0.4746
eV
Direct band gap
0.5784
eV
DOS at Fermi level
-0.1724
Total magnetisation
22.0018
μB

Additional Information

Prototype ID

AB4C5D10_23_spg2

Decomposition

LiCuO2 LiFeO2

Computed at

2024-12-31 10:22:39

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: agm010769370).

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 agm010769370
data_agm010769370
_cell_length_a     5.14485
_cell_length_b     5.97753
_cell_length_c     6.67570
_cell_angle_alpha  103.42684
_cell_angle_beta   97.39564
_cell_angle_gamma  106.67111
_cell_volume       187.04550
_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 0.20131 0.89825 0.39212 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.79869 0.10175 0.60788 1.00000
  Li4 Li 0.61597 0.70518 0.20221 1.00000
  Li5 Li 0.38403 0.29482 0.79779 1.00000
  Fe1 Fe 0.19962 0.39876 0.39783 1.00000
  Fe2 Fe 0.40021 0.80103 0.80127 1.00000
  Fe3 Fe 0.59979 0.19897 0.19873 1.00000
  Fe4 Fe 0.80038 0.60124 0.60217 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  O1 O 0.50262 0.26207 0.49216 1.00000
  O2 O 0.30253 0.86184 0.09194 1.00000
  O3 O 0.10261 0.46180 0.69163 1.00000
  O4 O 0.90262 0.06133 0.29122 1.00000
  O5 O 0.70253 0.66277 0.89324 1.00000
  O6 O 0.89739 0.53820 0.30837 1.00000
  O7 O 0.69747 0.13816 0.90806 1.00000
  O8 O 0.49738 0.73793 0.50784 1.00000
  O9 O 0.29747 0.33723 0.10676 1.00000
  O10 O 0.09738 0.93867 0.70878 1.00000
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