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Li2Ga7Cu2

Alexandria ALEX

Alex-ID: agm003326348 · Space group: Cmmm (#65)

Basic Information

Formula
Li2Ga7Cu2
Alex-ID
agm003326348
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
203.64
ų
Cell a
7.0932
Å
Cell b
5.3839
Å
Cell c
5.3839
Å
α angle
97.92
°
β angle
90.13
°
γ angle
90.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ga7Cu2
Li
2.00 · 18.2%
Ga
7.00 · 63.6%
Cu
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1623
eV/atom
Formation energy
-0.0175
eV/atom
Corrected total energy
-33.5454
eV
Raw total energy
-33.5454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6901
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_446_spg65

Decomposition

Li2Ga7 Li13(Ga7Cu2)3 Ga2Cu

Computed at

2022-01-22 10:21:00.630172

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: agm003326348).

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 agm003326348
data_agm003326348
_cell_length_a     7.09317
_cell_length_b     5.38392
_cell_length_c     5.38392
_cell_angle_alpha  97.92064
_cell_angle_beta   90.12602
_cell_angle_gamma  90.12602
_cell_volume       203.64431
_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 0.50000 0.19617 0.80383 1.00000
  Li2 Li 0.50000 0.80383 0.19617 1.00000
  Ga1 Ga 0.20251 0.00017 0.49736 1.00000
  Ga2 Ga 0.79749 0.50264 0.99983 1.00000
  Ga3 Ga 0.79749 0.99983 0.50264 1.00000
  Ga4 Ga 0.20251 0.49736 0.00017 1.00000
  Ga5 Ga 0.00000 0.00000 0.00000 1.00000
  Ga6 Ga 0.68195 0.50488 0.50488 1.00000
  Ga7 Ga 0.31805 0.49512 0.49512 1.00000
  Cu1 Cu 0.99500 0.32984 0.32984 1.00000
  Cu2 Cu 0.00500 0.67016 0.67016 1.00000
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