Li2In(Cu2As)3

Alexandria ALEX

Alex-ID: agm071156897 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula

Li2In(Cu2As)3

Alex-ID

agm071156897

Elements

Sites

Space group

P4_332 (#212)

Crystal system

cubic

Volume

743.53

Å³

Cell a

9.0594

Cell b

9.0594

Cell c

9.0594

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li2In(Cu2As)3

8.00 · 16.7%

4.00 · 8.3%

24.00 · 50.0%

12.00 · 25.0%

Energy & Stability

Energy above hull

0.2486

eV/atom

Formation energy

0.0305

eV/atom

Corrected total energy

-180.5564

Raw total energy

-180.5564

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

22.8750

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3D6_651_spg212

Decomposition

InAs Cu LiCuAs

Computed at

2024-08-07 01:26:21.251555

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: agm071156897).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm071156897
data_agm071156897
_cell_length_a     9.05940
_cell_length_b     9.05940
_cell_length_c     9.05940
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       743.53038
_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 0.91391 0.91391 0.91391 1.00000
  Li2 Li 0.58609 0.08609 0.41391 1.00000
  Li3 Li 0.08609 0.41391 0.58609 1.00000
  Li4 Li 0.41391 0.58609 0.08609 1.00000
  Li5 Li 0.16391 0.66391 0.83609 1.00000
  Li6 Li 0.33609 0.33609 0.33609 1.00000
  Li7 Li 0.66391 0.83609 0.16391 1.00000
  Li8 Li 0.83609 0.16391 0.66391 1.00000
  In1 In 0.12500 0.12500 0.12500 1.00000
  In2 In 0.37500 0.87500 0.62500 1.00000
  In3 In 0.87500 0.62500 0.37500 1.00000
  In4 In 0.62500 0.37500 0.87500 1.00000
  Cu1 Cu 0.96884 0.43831 0.84905 1.00000
  Cu2 Cu 0.53116 0.56169 0.34905 1.00000
  Cu3 Cu 0.03116 0.93831 0.65095 1.00000
  Cu4 Cu 0.46884 0.06169 0.15095 1.00000
  Cu5 Cu 0.84905 0.96884 0.43831 1.00000
  Cu6 Cu 0.34905 0.53116 0.56169 1.00000
  Cu7 Cu 0.65095 0.03116 0.93831 1.00000
  Cu8 Cu 0.15095 0.46884 0.06169 1.00000
  Cu9 Cu 0.43831 0.84905 0.96884 1.00000
  Cu10 Cu 0.56169 0.34905 0.53116 1.00000
  Cu11 Cu 0.93831 0.65095 0.03116 1.00000
  Cu12 Cu 0.06169 0.15095 0.46884 1.00000
  Cu13 Cu 0.68831 0.71884 0.90095 1.00000
  Cu14 Cu 0.81169 0.28116 0.40095 1.00000
  Cu15 Cu 0.18831 0.78116 0.09905 1.00000
  Cu16 Cu 0.31169 0.21884 0.59905 1.00000
  Cu17 Cu 0.21884 0.59905 0.31169 1.00000
  Cu18 Cu 0.78116 0.09905 0.18831 1.00000
  Cu19 Cu 0.28116 0.40095 0.81169 1.00000
  Cu20 Cu 0.71884 0.90095 0.68831 1.00000
  Cu21 Cu 0.09905 0.18831 0.78116 1.00000
  Cu22 Cu 0.59905 0.31169 0.21884 1.00000
  Cu23 Cu 0.90095 0.68831 0.71884 1.00000
  Cu24 Cu 0.40095 0.81169 0.28116 1.00000
  As1 As 0.12500 0.70311 0.54689 1.00000
  As2 As 0.37500 0.29689 0.04689 1.00000
  As3 As 0.87500 0.20311 0.95311 1.00000
  As4 As 0.62500 0.79689 0.45311 1.00000
  As5 As 0.54689 0.12500 0.70311 1.00000
  As6 As 0.04689 0.37500 0.29689 1.00000
  As7 As 0.95311 0.87500 0.20311 1.00000
  As8 As 0.45311 0.62500 0.79689 1.00000
  As9 As 0.70311 0.54689 0.12500 1.00000
  As10 As 0.29689 0.04689 0.37500 1.00000
  As11 As 0.20311 0.95311 0.87500 1.00000
  As12 As 0.79689 0.45311 0.62500 1.00000

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