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Pr2NdSi2Se8I

Alexandria ALEX

Alex-ID: agm010619352 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Pr2NdSi2Se8I
Alex-ID
agm010619352
Elements
5
Sites
28
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
780.40
ų
Cell a
9.3003
Å
Cell b
9.3003
Å
Cell c
11.5051
Å
α angle
82.37
°
β angle
97.63
°
γ angle
127.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2NdSi2Se8I
Pr
4.00 · 14.3%
Nd
2.00 · 7.1%
Si
4.00 · 14.3%
Se
16.00 · 57.1%
I
2.00 · 7.1%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-1.2417
eV/atom
Corrected total energy
-144.0910
eV
Raw total energy
-144.0910
eV

Electronic Structure

Indirect band gap
1.8901
eV
Direct band gap
1.8901
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2E8_41_spg15

Decomposition

Nd4(SiSe4)3 Pr4(SiSe4)3 NdI3

Computed at

2025-01-03 12:21:05

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: agm010619352).

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 agm010619352
data_agm010619352
_cell_length_a     9.30029
_cell_length_b     9.30029
_cell_length_c     11.50507
_cell_angle_alpha  82.36831
_cell_angle_beta   97.63169
_cell_angle_gamma  127.53751
_cell_volume       780.40130
_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 0.67080 0.07612 0.81704 1.00000
  Pr2 Pr 0.07612 0.67080 0.68296 1.00000
  Pr3 Pr 0.32920 0.92388 0.18296 1.00000
  Pr4 Pr 0.92388 0.32920 0.31704 1.00000
  Nd1 Nd 0.38615 0.38615 0.75000 1.00000
  Nd2 Nd 0.61385 0.61385 0.25000 1.00000
  Si1 Si 0.37604 0.69541 0.47218 1.00000
  Si2 Si 0.69541 0.37604 0.02782 1.00000
  Si3 Si 0.62396 0.30459 0.52782 1.00000
  Si4 Si 0.30459 0.62396 0.97218 1.00000
  Se1 Se 0.61010 0.89648 0.35438 1.00000
  Se2 Se 0.89648 0.61010 0.14562 1.00000
  Se3 Se 0.38990 0.10352 0.64562 1.00000
  Se4 Se 0.10352 0.38990 0.85438 1.00000
  Se5 Se 0.27246 0.40410 0.45776 1.00000
  Se6 Se 0.40410 0.27246 0.04224 1.00000
  Se7 Se 0.72754 0.59590 0.54224 1.00000
  Se8 Se 0.59590 0.72754 0.95776 1.00000
  Se9 Se 0.45254 0.74280 0.66782 1.00000
  Se10 Se 0.74280 0.45254 0.83218 1.00000
  Se11 Se 0.54746 0.25720 0.33218 1.00000
  Se12 Se 0.25720 0.54746 0.16782 1.00000
  Se13 Se 0.14468 0.71830 0.41363 1.00000
  Se14 Se 0.71830 0.14468 0.08637 1.00000
  Se15 Se 0.85532 0.28170 0.58637 1.00000
  Se16 Se 0.28170 0.85532 0.91363 1.00000
  I1 I 0.00856 0.00856 0.25000 1.00000
  I2 I 0.99144 0.99144 0.75000 1.00000
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