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Pr(CuI2)4

Alexandria ALEX

Alex-ID: agm097477668 · Space group: P1 (#1)

Basic Information

Formula
Pr(CuI2)4
Alex-ID
agm097477668
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
532.54
ų
Cell a
4.1848
Å
Cell b
11.7802
Å
Cell c
12.1705
Å
α angle
66.05
°
β angle
103.78
°
γ angle
95.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(CuI2)4
Pr
1.00 · 7.7%
Cu
4.00 · 30.8%
I
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0598
eV/atom
Formation energy
-0.4800
eV/atom
Corrected total energy
-40.0651
eV
Raw total energy
-40.0651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5306
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1686_spg1

Decomposition

Cu3I4 PrI3 Cu

Computed at

2025-06-14 00:07:56

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: agm097477668).

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 agm097477668
data_agm097477668
_cell_length_a     4.18485
_cell_length_b     11.78016
_cell_length_c     12.17045
_cell_angle_alpha  66.05177
_cell_angle_beta   103.77680
_cell_angle_gamma  95.98462
_cell_volume       532.53587
_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
  Pr1 Pr 0.46988 0.98063 0.11489 1.00000
  Cu1 Cu 0.90392 0.05410 0.73773 1.00000
  Cu2 Cu 0.14025 0.62450 0.99670 1.00000
  Cu3 Cu 0.67873 0.59723 0.57683 1.00000
  Cu4 Cu 0.22092 0.96054 0.49169 1.00000
  I1 I 0.09968 0.10068 0.24928 1.00000
  I2 I 0.63844 0.49561 0.04027 1.00000
  I3 I 0.72958 0.81791 0.56262 1.00000
  I4 I 0.33219 0.12311 0.59252 1.00000
  I5 I 0.98362 0.76533 0.23005 1.00000
  I6 I 0.15532 0.47338 0.59558 1.00000
  I7 I 0.88804 0.15073 0.90607 1.00000
  I8 I 0.25941 0.85624 0.90577 1.00000
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