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Na2ErCuCl6

Alexandria ALEX

Alex-ID: agm005506416 · Space group: Fm-3m (#225)

Basic Information

Formula
Na2ErCuCl6
Alex-ID
agm005506416
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
264.79
ų
Cell a
7.2079
Å
Cell b
7.2079
Å
Cell c
7.2079
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2ErCuCl6
Na
2.00 · 20.0%
Er
1.00 · 10.0%
Cu
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1768
eV/atom
Formation energy
-1.9097
eV/atom
Corrected total energy
-37.9811
eV
Raw total energy
-37.9811
eV

Electronic Structure

Indirect band gap
1.5328
eV
Direct band gap
1.7716
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0659
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Na3ErCl6 Cu3Cl4 ErCl3 Cu

Computed at

2023-03-20 11:18:35.981792

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: agm005506416).

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 agm005506416
data_agm005506416
_cell_length_a     7.20785
_cell_length_b     7.20785
_cell_length_c     7.20785
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       264.79056
_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
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.25434 0.74566 0.25434 1.00000
  Cl2 Cl 0.74566 0.25434 0.25434 1.00000
  Cl3 Cl 0.74566 0.25434 0.74566 1.00000
  Cl4 Cl 0.25434 0.25434 0.74566 1.00000
  Cl5 Cl 0.74566 0.74566 0.25434 1.00000
  Cl6 Cl 0.25434 0.74566 0.74566 1.00000
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