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PrI3Cl2

Alexandria ALEX

Alex-ID: agm071816552 · Space group: P1 (#1)

Basic Information

Formula
PrI3Cl2
Alex-ID
agm071816552
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
283.76
ų
Cell a
4.0520
Å
Cell b
5.9644
Å
Cell c
12.1576
Å
α angle
95.50
°
β angle
86.34
°
γ angle
103.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrI3Cl2
Pr
1.00 · 16.7%
I
3.00 · 50.0%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1000
eV/atom
Formation energy
-1.4355
eV/atom
Corrected total energy
-20.5548
eV
Raw total energy
-20.5548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
1.1077
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_45_spg187

Decomposition

PrI3 I PrCl3

Computed at

2025-04-13 19:12:06

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: agm071816552).

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 agm071816552
data_agm071816552
_cell_length_a     4.05201
_cell_length_b     5.96441
_cell_length_c     12.15759
_cell_angle_alpha  95.49605
_cell_angle_beta   86.34500
_cell_angle_gamma  103.81467
_cell_volume       283.75742
_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 0.29016 0.93457 0.00334 1.00000
  I1 I 0.47180 0.49398 0.47259 1.00000
  I2 I 0.59170 0.49833 0.00268 1.00000
  I3 I 0.46581 0.00126 0.51455 1.00000
  Cl1 Cl 0.82039 0.06241 0.15617 1.00000
  Cl2 Cl 0.86015 0.00944 0.85067 1.00000
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