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Pm4SiI4

Alexandria ALEX

Alex-ID: agm003597243 · Space group: I-42m (#121)

Alexandria Database API

Basic Information

Formula
Pm4SiI4
Alex-ID
agm003597243
Elements
3
Sites
9
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
339.51
ų
Cell a
7.3858
Å
Cell b
7.3858
Å
Cell c
8.1247
Å
α angle
117.03
°
β angle
117.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4SiI4
Pm
4.00 · 44.4%
Si
1.00 · 11.1%
I
4.00 · 44.4%

Energy & Stability

Energy above hull
0.5172
eV/atom
Formation energy
-0.6291
eV/atom
Corrected total energy
-36.2879
eV
Raw total energy
-36.2879
eV

Electronic Structure

Indirect band gap
0.0425
eV
Direct band gap
0.1016
eV
DOS at Fermi level
6.8756
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_209_spg121

Decomposition

Pm4SiI5 Pm3SiI3 Pm

Computed at

2022-04-06 00:19:01.835673

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: agm003597243).

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 agm003597243
data_agm003597243
_cell_length_a     7.38583
_cell_length_b     7.38583
_cell_length_c     8.12474
_cell_angle_alpha  117.03452
_cell_angle_beta   117.03452
_cell_angle_gamma  90.00000
_cell_volume       339.51367
_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
  Pm1 Pm 0.65693 0.65693 0.70438 1.00000
  Pm2 Pm 0.34307 0.95256 0.29562 1.00000
  Pm3 Pm 0.04744 0.04744 0.70438 1.00000
  Pm4 Pm 0.95256 0.34307 0.29562 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
  I2 I 0.00000 0.50000 0.00000 1.00000
  I3 I 0.34362 0.34362 0.68724 1.00000
  I4 I 0.65638 0.65638 0.31276 1.00000
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