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NaPr(CuCl4)2

Alexandria ALEX

Alex-ID: agm004898024 · Space group: I-4 (#82)

Basic Information

Formula
NaPr(CuCl4)2
Alex-ID
agm004898024
Elements
4
Sites
12
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
292.01
ų
Cell a
6.5186
Å
Cell b
6.5186
Å
Cell c
8.2748
Å
α angle
113.20
°
β angle
113.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPr(CuCl4)2
Na
1.00 · 8.3%
Pr
1.00 · 8.3%
Cu
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0807
eV/atom
Formation energy
-1.6211
eV/atom
Corrected total energy
-43.9065
eV
Raw total energy
-43.9065
eV

Electronic Structure

Indirect band gap
0.0401
eV
Direct band gap
0.1171
eV
DOS at Fermi level
5.8317
Total magnetisation
2.0868
μB

Additional Information

Prototype ID

ABC2D8_5_spg82

Decomposition

NaCl PrCl3 CuCl2

Computed at

2023-01-01 22:23:13.954207

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: agm004898024).

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 agm004898024
data_agm004898024
_cell_length_a     6.51860
_cell_length_b     6.51860
_cell_length_c     8.27480
_cell_angle_alpha  113.19630
_cell_angle_beta   113.19630
_cell_angle_gamma  90.00000
_cell_volume       292.01183
_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 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.75000 0.25000 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.25000 0.75000 0.50000 1.00000
  Cl1 Cl 0.72535 0.84899 0.14696 1.00000
  Cl2 Cl 0.42161 0.29797 0.14696 1.00000
  Cl3 Cl 0.59081 0.65617 0.63730 1.00000
  Cl4 Cl 0.04649 0.98113 0.63730 1.00000
  Cl5 Cl 0.01887 0.40919 0.36270 1.00000
  Cl6 Cl 0.34383 0.95351 0.36270 1.00000
  Cl7 Cl 0.15101 0.57839 0.85304 1.00000
  Cl8 Cl 0.70203 0.27465 0.85304 1.00000
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