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Li5Fe2Cu3O10

Alexandria ALEX

Alex-ID: agm005281563 · Space group: P-1 (#2)

Basic Information

Formula
Li5Fe2Cu3O10
Alex-ID
agm005281563
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
179.38
ų
Cell a
5.0450
Å
Cell b
5.2294
Å
Cell c
7.6062
Å
α angle
106.53
°
β angle
102.56
°
γ angle
102.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Fe2Cu3O10
Li
5.00 · 25.0%
Fe
2.00 · 10.0%
Cu
3.00 · 15.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1293
eV/atom
Formation energy
-1.5485
eV/atom
Corrected total energy
-119.5272
eV
Raw total energy
-107.0383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0267
eV
DOS at Fermi level
5.4791
Total magnetisation
6.0698
μB

Additional Information

Prototype ID

A2B3C5D10_1_spg2

Decomposition

LiCuO2 LiFeO2

Computed at

2023-05-08 04:39:51.419590

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: agm005281563).

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 agm005281563
data_agm005281563
_cell_length_a     5.04497
_cell_length_b     5.22943
_cell_length_c     7.60619
_cell_angle_alpha  106.52953
_cell_angle_beta   102.56266
_cell_angle_gamma  102.39736
_cell_volume       179.38082
_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 0.20611 0.90807 0.40125 1.00000
  Li2 Li 0.39808 0.28455 0.78839 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  Li4 Li 0.60192 0.71545 0.21161 1.00000
  Li5 Li 0.79389 0.09193 0.59875 1.00000
  Fe1 Fe 0.10201 0.68673 0.69329 1.00000
  Fe2 Fe 0.89799 0.31327 0.30671 1.00000
  Cu1 Cu 0.00000 0.50000 0.00000 1.00000
  Cu2 Cu 0.69748 0.89437 0.89976 1.00000
  Cu3 Cu 0.30252 0.10563 0.10024 1.00000
  O1 O 0.06016 0.04440 0.83898 1.00000
  O2 O 0.33572 0.68828 0.93822 1.00000
  O3 O 0.13016 0.32490 0.54388 1.00000
  O4 O 0.21431 0.50111 0.23952 1.00000
  O5 O 0.43771 0.88043 0.66072 1.00000
  O6 O 0.56229 0.11957 0.33928 1.00000
  O7 O 0.78569 0.49889 0.76048 1.00000
  O8 O 0.86984 0.67510 0.45612 1.00000
  O9 O 0.66428 0.31172 0.06178 1.00000
  O10 O 0.93984 0.95560 0.16102 1.00000
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