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Pm6SiRu2I3

Alexandria ALEX

Alex-ID: agm004627744 · Space group: C2/m (#12)

Basic Information

Formula
Pm6SiRu2I3
Alex-ID
agm004627744
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
368.38
ų
Cell a
7.3051
Å
Cell b
7.3051
Å
Cell c
8.3436
Å
α angle
98.46
°
β angle
98.46
°
γ angle
120.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6SiRu2I3
Pm
6.00 · 50.0%
Si
1.00 · 8.3%
Ru
2.00 · 16.7%
I
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0867
eV/atom
Formation energy
-0.7210
eV/atom
Corrected total energy
-65.7802
eV
Raw total energy
-65.7802
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1391
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

PmSiRu Pm3RuI3 Pm3SiI3 Pm5Ru2

Computed at

2022-06-29 18:48:10.548242

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: agm004627744).

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 agm004627744
data_agm004627744
_cell_length_a     7.30506
_cell_length_b     7.30506
_cell_length_c     8.34360
_cell_angle_alpha  98.45535
_cell_angle_beta   98.45535
_cell_angle_gamma  120.03781
_cell_volume       368.38412
_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 0.93850 0.58960 0.81269 1.00000
  Pm2 Pm 0.71394 0.71394 0.18663 1.00000
  Pm3 Pm 0.06150 0.41040 0.18731 1.00000
  Pm4 Pm 0.58960 0.93850 0.81269 1.00000
  Pm5 Pm 0.28606 0.28606 0.81337 1.00000
  Pm6 Pm 0.41040 0.06150 0.18731 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.33308 0.66692 0.00000 1.00000
  Ru2 Ru 0.66692 0.33308 0.00000 1.00000
  I1 I 0.16347 0.83653 0.50000 1.00000
  I2 I 0.83653 0.16347 0.50000 1.00000
  I3 I 0.50000 0.50000 0.50000 1.00000
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