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PrI3

Alexandria ALEX

Alex-ID: agm002374491 · Space group: C2/m (#12)

Basic Information

Formula
PrI3
Alex-ID
agm002374491
Elements
2
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
429.41
ų
Cell a
8.0477
Å
Cell b
8.0483
Å
Cell c
8.1231
Å
α angle
99.52
°
β angle
99.72
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrI3
Pr
2.00 · 25.0%
I
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-1.4210
eV/atom
Corrected total energy
-30.2363
eV
Raw total energy
-30.2363
eV

Electronic Structure

Indirect band gap
3.0057
eV
Direct band gap
3.0057
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_33_spg12

Decomposition

PrI3

Computed at

2019-06-11 03:45:55

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: agm002374491).

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 agm002374491
data_agm002374491
_cell_length_a     8.04772
_cell_length_b     8.04835
_cell_length_c     8.12310
_cell_angle_alpha  99.52372
_cell_angle_beta   99.71671
_cell_angle_gamma  120.00697
_cell_volume       429.40988
_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 0.83374 0.16630 0.00000 1.00000
  Pr2 Pr 0.16626 0.83370 1.00000 1.00000
  I1 I 0.94177 0.57971 0.23849 1.00000
  I2 I 0.58024 0.94122 0.23848 1.00000
  I3 I 0.78211 0.78264 0.75901 1.00000
  I4 I 0.21789 0.21736 0.24099 1.00000
  I5 I 0.41976 0.05878 0.76152 1.00000
  I6 I 0.05823 0.42029 0.76151 1.00000
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