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Li2MgCu8

Alexandria ALEX

Alex-ID: agm005990099 · Space group: Immm (#71)

Basic Information

Formula
Li2MgCu8
Alex-ID
agm005990099
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
142.45
ų
Cell a
3.9308
Å
Cell b
6.3222
Å
Cell c
6.8346
Å
α angle
117.55
°
β angle
106.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2MgCu8
Li
2.00 · 18.2%
Mg
1.00 · 9.1%
Cu
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1505
eV/atom
Formation energy
0.1036
eV/atom
Corrected total energy
-37.5625
eV
Raw total energy
-37.5625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0774
eV
DOS at Fermi level
3.0753
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

MgCu2 Cu LiCu2

Computed at

2023-10-20 16:01:09

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: agm005990099).

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 agm005990099
data_agm005990099
_cell_length_a     3.93075
_cell_length_b     6.32215
_cell_length_c     6.83460
_cell_angle_alpha  117.54889
_cell_angle_beta   106.71209
_cell_angle_gamma  90.00000
_cell_volume       142.44728
_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 0.19995 0.69996 0.39989 1.00000
  Li2 Li 0.80005 0.30004 0.60011 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Cu1 Cu 0.65463 0.86234 0.30926 1.00000
  Cu2 Cu 0.34537 0.55306 0.69074 1.00000
  Cu3 Cu 0.15632 0.15632 0.31263 1.00000
  Cu4 Cu 1.00000 0.29977 0.99999 1.00000
  Cu5 Cu 0.84368 0.84368 0.68737 1.00000
  Cu6 Cu 0.65463 0.44694 0.30926 1.00000
  Cu7 Cu 0.34537 0.13766 0.69074 1.00000
  Cu8 Cu 0.00000 0.70023 0.00001 1.00000
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