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Pm3Si2Ru7

Alexandria ALEX

Alex-ID: agm024752506 · Space group: R-3m (#166)

Basic Information

Formula
Pm3Si2Ru7
Alex-ID
agm024752506
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
210.41
ų
Cell a
8.5816
Å
Cell b
8.5816
Å
Cell c
8.5816
Å
α angle
37.54
°
β angle
37.54
°
γ angle
37.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Si2Ru7
Pm
3.00 · 25.0%
Si
2.00 · 16.7%
Ru
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0546
eV/atom
Formation energy
-0.4166
eV/atom
Corrected total energy
-95.0277
eV
Raw total energy
-95.0277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.1382
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Pm(SiRu)2 Ru PmRu2

Computed at

2025-05-17 12:42:47

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: agm024752506).

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 agm024752506
data_agm024752506
_cell_length_a     8.58161
_cell_length_b     8.58161
_cell_length_c     8.58161
_cell_angle_alpha  37.53738
_cell_angle_beta   37.53738
_cell_angle_gamma  37.53738
_cell_volume       210.41429
_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 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.14104 0.14104 0.14104 1.00000
  Pm3 Pm 0.85896 0.85896 0.85896 1.00000
  Si1 Si 0.33488 0.33488 0.33488 1.00000
  Si2 Si 0.66512 0.66512 0.66512 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  Ru2 Ru 0.07556 0.57936 0.57936 1.00000
  Ru3 Ru 0.57936 0.57936 0.07556 1.00000
  Ru4 Ru 0.57936 0.07556 0.57936 1.00000
  Ru5 Ru 0.92444 0.42064 0.42064 1.00000
  Ru6 Ru 0.42064 0.92444 0.42064 1.00000
  Ru7 Ru 0.42064 0.42064 0.92444 1.00000
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