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NaLiCuCl4

Alexandria ALEX

Alex-ID: agm005053545 · Space group: P2_1/m (#11)

Basic Information

Formula
NaLiCuCl4
Alex-ID
agm005053545
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
337.70
ų
Cell a
6.2833
Å
Cell b
7.2579
Å
Cell c
7.5570
Å
α angle
90.00
°
β angle
101.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaLiCuCl4
Na
2.00 · 14.3%
Li
2.00 · 14.3%
Cu
2.00 · 14.3%
Cl
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1011
eV/atom
Formation energy
-1.4813
eV/atom
Corrected total energy
-45.5551
eV
Raw total energy
-45.5551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0242
eV
DOS at Fermi level
11.1937
Total magnetisation
2.0357
μB

Additional Information

Prototype ID

ABCD4_512_spg11

Decomposition

NaCl LiCl CuCl2

Computed at

2022-08-01 01:39:36.272180

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: agm005053545).

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 agm005053545
data_agm005053545
_cell_length_a     6.28329
_cell_length_b     7.25793
_cell_length_c     7.55699
_cell_angle_alpha  90.00000
_cell_angle_beta   101.50627
_cell_angle_gamma  90.00000
_cell_volume       337.70064
_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
  Na1 Na 0.79243 0.75000 0.91505 1.00000
  Na2 Na 0.20757 0.25000 0.08495 1.00000
  Li1 Li 0.73124 0.75000 0.34489 1.00000
  Li2 Li 0.26876 0.25000 0.65511 1.00000
  Cu1 Cu 0.23393 0.75000 0.31771 1.00000
  Cu2 Cu 0.76607 0.25000 0.68229 1.00000
  Cl1 Cl 0.01825 0.47622 0.74754 1.00000
  Cl2 Cl 0.98175 0.97622 0.25246 1.00000
  Cl3 Cl 0.98175 0.52378 0.25246 1.00000
  Cl4 Cl 0.01825 0.02378 0.74754 1.00000
  Cl5 Cl 0.43547 0.75000 0.09190 1.00000
  Cl6 Cl 0.56453 0.25000 0.90810 1.00000
  Cl7 Cl 0.50358 0.75000 0.56227 1.00000
  Cl8 Cl 0.49642 0.25000 0.43773 1.00000
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