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CsLi2(CuAs)2

Alexandria ALEX

Alex-ID: agm024881562 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
CsLi2(CuAs)2
Alex-ID
agm024881562
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
147.28
ų
Cell a
10.0806
Å
Cell b
10.0806
Å
Cell c
10.0806
Å
α angle
23.86
°
β angle
23.86
°
γ angle
23.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsLi2(CuAs)2
Cs
1.00 · 14.3%
Li
2.00 · 28.6%
Cu
2.00 · 28.6%
As
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-0.4203
eV/atom
Corrected total energy
-25.2451
eV
Raw total energy
-25.2451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6747
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_74_spg12

Decomposition

Cs2As3 Li3As Cu CsAs

Computed at

2024-09-04 17:13:04.471178

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: agm024881562).

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 agm024881562
data_agm024881562
_cell_length_a     10.08056
_cell_length_b     10.08056
_cell_length_c     10.08056
_cell_angle_alpha  23.86227
_cell_angle_beta   23.86227
_cell_angle_gamma  23.86227
_cell_volume       147.27695
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.14316 0.14316 0.14316 1.00000
  Li2 Li 0.85684 0.85684 0.85684 1.00000
  Cu1 Cu 0.56093 0.56093 0.56093 1.00000
  Cu2 Cu 0.43907 0.43907 0.43907 1.00000
  As1 As 0.76504 0.76504 0.76504 1.00000
  As2 As 0.23496 0.23496 0.23496 1.00000
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