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Pr2SmSi2Se8I

Alexandria ALEX

Alex-ID: agm010594628 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Pr2SmSi2Se8I
Alex-ID
agm010594628
Elements
5
Sites
28
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
773.83
ų
Cell a
8.2192
Å
Cell b
9.2889
Å
Cell c
11.4712
Å
α angle
98.96
°
β angle
90.02
°
γ angle
116.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2SmSi2Se8I
Pr
4.00 · 14.3%
Sm
2.00 · 7.1%
Si
4.00 · 14.3%
Se
16.00 · 57.1%
I
2.00 · 7.1%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-1.2341
eV/atom
Corrected total energy
-143.7790
eV
Raw total energy
-143.7790
eV

Electronic Structure

Indirect band gap
1.7842
eV
Direct band gap
1.7842
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2E8_41_spg15

Decomposition

Pr4(SiSe4)3 SmSeI SiSe2

Computed at

2025-01-07 01:30:33

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: agm010594628).

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 agm010594628
data_agm010594628
_cell_length_a     8.21917
_cell_length_b     9.28892
_cell_length_c     11.47121
_cell_angle_alpha  98.95569
_cell_angle_beta   90.02168
_cell_angle_gamma  116.20541
_cell_volume       773.83394
_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 0.07667 0.40736 0.68077 1.00000
  Pr2 Pr 0.66874 0.59182 0.81915 1.00000
  Pr3 Pr 0.92333 0.59264 0.31923 1.00000
  Pr4 Pr 0.33126 0.40818 0.18085 1.00000
  Sm1 Sm 0.37396 0.99984 0.75016 1.00000
  Sm2 Sm 0.62604 0.00016 0.24984 1.00000
  Si1 Si 0.69359 0.31493 0.02382 1.00000
  Si2 Si 0.37825 0.68486 0.47624 1.00000
  Si3 Si 0.30641 0.68507 0.97618 1.00000
  Si4 Si 0.62175 0.31514 0.52376 1.00000
  Se1 Se 0.89544 0.28313 0.14293 1.00000
  Se2 Se 0.61197 0.71711 0.35726 1.00000
  Se3 Se 0.10456 0.71687 0.85707 1.00000
  Se4 Se 0.38803 0.28289 0.64274 1.00000
  Se5 Se 0.39873 0.13154 0.03203 1.00000
  Se6 Se 0.26692 0.86859 0.46836 1.00000
  Se7 Se 0.60127 0.86846 0.96797 1.00000
  Se8 Se 0.73308 0.13141 0.53164 1.00000
  Se9 Se 0.73950 0.28312 0.82677 1.00000
  Se10 Se 0.45594 0.71623 0.67327 1.00000
  Se11 Se 0.26050 0.71688 0.17323 1.00000
  Se12 Se 0.54406 0.28377 0.32673 1.00000
  Se13 Se 0.72066 0.57180 0.08701 1.00000
  Se14 Se 0.14879 0.42811 0.41285 1.00000
  Se15 Se 0.27934 0.42820 0.91299 1.00000
  Se16 Se 0.85121 0.57189 0.58715 1.00000
  I1 I 0.01106 0.99922 0.25016 1.00000
  I2 I 0.98894 0.00078 0.74984 1.00000
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