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La2PrI

Alexandria ALEX

Alex-ID: agm005124374 · Space group: R3m (#160)

Basic Information

Formula
La2PrI
Alex-ID
agm005124374
Elements
3
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
146.04
ų
Cell a
3.9109
Å
Cell b
3.9109
Å
Cell c
11.2548
Å
α angle
79.98
°
β angle
79.98
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2PrI
La
2.00 · 50.0%
Pr
1.00 · 25.0%
I
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1080
eV/atom
Formation energy
-0.4291
eV/atom
Corrected total energy
-17.9053
eV
Raw total energy
-17.9053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
6.1420
Total magnetisation
0.5748
μB

Additional Information

Prototype ID

ABC2_900_spg160

Decomposition

LaPr LaI

Computed at

2022-07-07 09:38:04.357253

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: agm005124374).

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 agm005124374
data_agm005124374
_cell_length_a     3.91089
_cell_length_b     3.91089
_cell_length_c     11.25485
_cell_angle_alpha  79.98492
_cell_angle_beta   79.98492
_cell_angle_gamma  59.99482
_cell_volume       146.03654
_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 0.07758 0.07758 0.76748 1.00000
  La2 La 0.25598 0.25598 0.23186 1.00000
  Pr1 Pr 0.50007 0.50007 0.49961 1.00000
  I1 I 0.66637 0.66637 0.00105 1.00000
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