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Pm6Si3Ge

Alexandria ALEX

Alex-ID: agm003570565 · Space group: R-3 (#148)

Basic Information

Formula
Pm6Si3Ge
Alex-ID
agm003570565
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
589.93
ų
Cell a
8.4140
Å
Cell b
8.4140
Å
Cell c
8.4140
Å
α angle
85.28
°
β angle
85.28
°
γ angle
85.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Si3Ge
Pm
12.00 · 60.0%
Si
6.00 · 30.0%
Ge
2.00 · 10.0%

Energy & Stability

Energy above hull
0.2497
eV/atom
Formation energy
-0.4322
eV/atom
Corrected total energy
-107.4240
eV
Raw total energy
-107.4240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4381
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C6_286_spg148

Decomposition

Pm5Ge3 Pm3Si2 Pm4Ge3

Computed at

2022-04-01 20:03:41.547098

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: agm003570565).

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 agm003570565
data_agm003570565
_cell_length_a     8.41403
_cell_length_b     8.41403
_cell_length_c     8.41403
_cell_angle_alpha  85.27865
_cell_angle_beta   85.27865
_cell_angle_gamma  85.27865
_cell_volume       589.92905
_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 0.29022 0.88593 0.14975 1.00000
  Pm2 Pm 0.11407 0.85025 0.70978 1.00000
  Pm3 Pm 0.61320 0.83250 0.49003 1.00000
  Pm4 Pm 0.85025 0.70978 0.11407 1.00000
  Pm5 Pm 0.49003 0.61320 0.83250 1.00000
  Pm6 Pm 0.16750 0.50997 0.38680 1.00000
  Pm7 Pm 0.83250 0.49003 0.61320 1.00000
  Pm8 Pm 0.50997 0.38680 0.16750 1.00000
  Pm9 Pm 0.14975 0.29022 0.88593 1.00000
  Pm10 Pm 0.38680 0.16750 0.50997 1.00000
  Pm11 Pm 0.88593 0.14975 0.29022 1.00000
  Pm12 Pm 0.70978 0.11407 0.85025 1.00000
  Si1 Si 0.41773 0.96304 0.79593 1.00000
  Si2 Si 0.96304 0.79593 0.41773 1.00000
  Si3 Si 0.20407 0.58227 0.03696 1.00000
  Si4 Si 0.79593 0.41773 0.96304 1.00000
  Si5 Si 0.03696 0.20407 0.58227 1.00000
  Si6 Si 0.58227 0.03696 0.20407 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.50000 0.50000 0.50000 1.00000
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