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Pr6Si2AsI3

Alexandria ALEX

Alex-ID: agm030809600 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pr6Si2AsI3
Alex-ID
agm030809600
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
383.44
ų
Cell a
10.2399
Å
Cell b
10.2399
Å
Cell c
9.2557
Å
α angle
72.09
°
β angle
107.91
°
γ angle
155.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Si2AsI3
Pr
6.00 · 50.0%
Si
2.00 · 16.7%
As
1.00 · 8.3%
I
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-1.0789
eV/atom
Corrected total energy
-61.7961
eV
Raw total energy
-61.7961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
6.6532
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Pr6Si2AsI3

Computed at

2025-01-01 06:48:23

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: agm030809600).

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 agm030809600
data_agm030809600
_cell_length_a     10.23991
_cell_length_b     10.23991
_cell_length_c     9.25569
_cell_angle_alpha  72.08611
_cell_angle_beta   107.91389
_cell_angle_gamma  155.40141
_cell_volume       383.44298
_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 0.34266 0.65734 0.38363 1.00000
  Pr2 Pr 0.67805 0.32195 0.05415 1.00000
  Pr3 Pr 0.65734 0.34266 0.61637 1.00000
  Pr4 Pr 0.01416 0.98584 0.72356 1.00000
  Pr5 Pr 0.98584 0.01416 0.27644 1.00000
  Pr6 Pr 0.32195 0.67805 0.94585 1.00000
  Si1 Si 0.83311 0.16689 0.16708 1.00000
  Si2 Si 0.16689 0.83311 0.83292 1.00000
  As1 As 0.50000 0.50000 0.50000 1.00000
  I1 I 0.50000 0.50000 0.00000 1.00000
  I2 I 0.83401 0.16599 0.66753 1.00000
  I3 I 0.16599 0.83401 0.33247 1.00000
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