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Na2LuCuCl6

Alexandria ALEX

Alex-ID: agm005508252 · Space group: Fm-3m (#225)

Basic Information

Formula
Na2LuCuCl6
Alex-ID
agm005508252
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
259.82
ų
Cell a
7.1624
Å
Cell b
7.1624
Å
Cell c
7.1624
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2LuCuCl6
Na
2.00 · 20.0%
Lu
1.00 · 10.0%
Cu
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1669
eV/atom
Formation energy
-1.9120
eV/atom
Corrected total energy
-37.9622
eV
Raw total energy
-37.9622
eV

Electronic Structure

Indirect band gap
1.6076
eV
Direct band gap
1.8257
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0696
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Na3LuCl6 Cu3Cl4 LuCl3 Cu

Computed at

2023-03-20 11:21:22.388654

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: agm005508252).

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 agm005508252
data_agm005508252
_cell_length_a     7.16243
_cell_length_b     7.16243
_cell_length_c     7.16243
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       259.81666
_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 0.75000 0.75000 0.75000 1.00000
  Na2 Na 0.25000 0.25000 0.25000 1.00000
  Lu1 Lu 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.25280 0.74720 0.25280 1.00000
  Cl2 Cl 0.74720 0.25280 0.25280 1.00000
  Cl3 Cl 0.74720 0.25280 0.74720 1.00000
  Cl4 Cl 0.25280 0.25280 0.74720 1.00000
  Cl5 Cl 0.74720 0.74720 0.25280 1.00000
  Cl6 Cl 0.25280 0.74720 0.74720 1.00000
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