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LaPr2I9

Alexandria ALEX

Alex-ID: agm102007014 · Space group: Pm (#6)

Basic Information

Formula
LaPr2I9
Alex-ID
agm102007014
Elements
3
Sites
12
Space group
Pm (#6)
Crystal system
monoclinic
Volume
628.47
ų
Cell a
4.4864
Å
Cell b
12.1923
Å
Cell c
13.5276
Å
α angle
58.14
°
β angle
89.75
°
γ angle
89.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr2I9
La
1.00 · 8.3%
Pr
2.00 · 16.7%
I
9.00 · 75.0%

Energy & Stability

Energy above hull
0.1120
eV/atom
Formation energy
-1.3479
eV/atom
Corrected total energy
-44.6208
eV
Raw total energy
-44.6208
eV

Electronic Structure

Indirect band gap
1.7190
eV
Direct band gap
1.7217
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_644_spg1

Decomposition

LaI3 PrI3

Computed at

2025-05-19 19:05:27

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: agm102007014).

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 agm102007014
data_agm102007014
_cell_length_a     4.48637
_cell_length_b     12.19234
_cell_length_c     13.52764
_cell_angle_alpha  58.14202
_cell_angle_beta   89.75046
_cell_angle_gamma  89.64813
_cell_volume       628.47344
_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
  La1 La 0.99515 0.87944 0.95755 1.00000
  Pr1 Pr 0.00250 0.29501 0.26232 1.00000
  Pr2 Pr 0.00188 0.71509 0.68123 1.00000
  I1 I 0.49240 0.10690 0.86173 1.00000
  I2 I 0.00075 0.67864 0.48350 1.00000
  I3 I 0.00028 0.57779 0.02907 1.00000
  I4 I 0.49972 0.37435 0.37571 1.00000
  I5 I 0.49478 0.77370 0.15385 1.00000
  I6 I 0.49985 0.86264 0.76777 1.00000
  I7 I 0.50350 0.50770 0.79482 1.00000
  I8 I 0.00390 0.01660 0.48170 1.00000
  I9 I 0.50531 0.21214 0.15076 1.00000
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