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Pr8SiGe3I4

Alexandria ALEX

Alex-ID: agm004710941 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pr8SiGe3I4
Alex-ID
agm004710941
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
517.39
ų
Cell a
8.7656
Å
Cell b
9.2785
Å
Cell c
8.7654
Å
α angle
118.20
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8SiGe3I4
Pr
8.00 · 50.0%
Si
1.00 · 6.3%
Ge
3.00 · 18.8%
I
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0142
eV/atom
Corrected total energy
-79.9737
eV
Raw total energy
-79.9737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
6.8253
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

Pr8SiGe3I4

Computed at

2023-02-05 11:31:58.366682

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: agm004710941).

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 agm004710941
data_agm004710941
_cell_length_a     8.76557
_cell_length_b     9.27846
_cell_length_c     8.76544
_cell_angle_alpha  118.19858
_cell_angle_beta   120.00051
_cell_angle_gamma  90.00000
_cell_volume       517.38667
_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 0.23190 0.69932 0.96756 1.00000
  Pr2 Pr 0.23192 0.69936 0.46384 1.00000
  Pr3 Pr 0.26665 0.30009 0.53329 1.00000
  Pr4 Pr 0.73566 0.69932 0.96756 1.00000
  Pr5 Pr 0.26434 0.30068 0.03244 1.00000
  Pr6 Pr 0.73335 0.69991 0.46671 1.00000
  Pr7 Pr 0.76808 0.30064 0.53616 1.00000
  Pr8 Pr 0.76810 0.30068 0.03244 1.00000
  Si1 Si 0.00000 0.50000 0.00000 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Ge2 Ge 0.50000 0.50000 0.50000 1.00000
  Ge3 Ge 0.00000 0.50000 0.50000 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
  I2 I 0.50000 0.00000 0.50000 1.00000
  I3 I 0.00000 0.00000 0.00000 1.00000
  I4 I 0.00000 0.00000 0.50000 1.00000
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