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Pr2SmI8

Alexandria ALEX

Alex-ID: agm003523931 · Space group: C2/m (#12)

Basic Information

Formula
Pr2SmI8
Alex-ID
agm003523931
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
613.63
ų
Cell a
6.6345
Å
Cell b
9.8978
Å
Cell c
9.8978
Å
α angle
70.76
°
β angle
89.72
°
γ angle
89.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2SmI8
Pr
2.00 · 18.2%
Sm
1.00 · 9.1%
I
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1668
eV/atom
Formation energy
-1.2340
eV/atom
Corrected total energy
-40.2666
eV
Raw total energy
-40.2666
eV

Electronic Structure

Indirect band gap
0.4467
eV
Direct band gap
0.5810
eV
DOS at Fermi level
0.0813
Total magnetisation
1.0188
μB

Additional Information

Prototype ID

AB2C8_390_spg12

Decomposition

Pr2I5 SmI3

Computed at

2022-03-15 09:32:27.516794

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: agm003523931).

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 agm003523931
data_agm003523931
_cell_length_a     6.63451
_cell_length_b     9.89780
_cell_length_c     9.89780
_cell_angle_alpha  70.75583
_cell_angle_beta   89.71976
_cell_angle_gamma  89.71976
_cell_volume       613.63022
_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 0.30065 0.19764 0.19764 1.00000
  Pr2 Pr 0.69935 0.80236 0.80236 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  I1 I 0.74942 0.12658 0.71706 1.00000
  I2 I 0.25058 0.28294 0.87342 1.00000
  I3 I 0.78227 0.17806 0.17806 1.00000
  I4 I 0.21773 0.82194 0.82194 1.00000
  I5 I 0.74942 0.71706 0.12658 1.00000
  I6 I 0.25058 0.87342 0.28294 1.00000
  I7 I 0.25236 0.37968 0.37968 1.00000
  I8 I 0.74764 0.62032 0.62032 1.00000
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