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Li3Mn2Cu3

Alexandria ALEX

Alex-ID: agm009198655 · Space group: Immm (#71)

Basic Information

Formula
Li3Mn2Cu3
Alex-ID
agm009198655
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
106.41
ų
Cell a
6.4969
Å
Cell b
6.4969
Å
Cell c
6.4969
Å
α angle
141.39
°
β angle
141.20
°
γ angle
55.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Mn2Cu3
Li
3.00 · 37.5%
Mn
2.00 · 25.0%
Cu
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1922
eV/atom
Formation energy
0.1664
eV/atom
Corrected total energy
-35.2292
eV
Raw total energy
-35.2292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
4.6631
Total magnetisation
7.6836
μB

Additional Information

Prototype ID

A2B3C3_16_spg71

Decomposition

Li4Cu3 Li6Cu7 Mn

Computed at

2024-05-29 16:08:18.369299

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: agm009198655).

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 agm009198655
data_agm009198655
_cell_length_a     6.49691
_cell_length_b     6.49691
_cell_length_c     6.49691
_cell_angle_alpha  141.38562
_cell_angle_beta   141.20230
_cell_angle_gamma  55.89391
_cell_volume       106.41423
_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 0.62016 0.62016 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Li3 Li 0.37984 0.37984 0.00000 1.00000
  Mn1 Mn 0.24162 0.74162 0.50000 1.00000
  Mn2 Mn 0.75838 0.25838 0.50000 1.00000
  Cu1 Cu 0.12303 0.12303 0.00000 1.00000
  Cu2 Cu 0.87697 0.87697 0.00000 1.00000
  Cu3 Cu 0.00000 0.50000 0.50000 1.00000
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