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Pm2SiGe6

Alexandria ALEX

Alex-ID: agm003486940 · Space group: C2/m (#12)

Basic Information

Formula
Pm2SiGe6
Alex-ID
agm003486940
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
206.04
ų
Cell a
4.2959
Å
Cell b
6.8774
Å
Cell c
7.7831
Å
α angle
116.22
°
β angle
87.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2SiGe6
Pm
2.00 · 22.2%
Si
1.00 · 11.1%
Ge
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2374
eV/atom
Formation energy
-0.2054
eV/atom
Corrected total energy
-44.4775
eV
Raw total energy
-44.4775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0169
eV
DOS at Fermi level
2.5347
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_732_spg65

Decomposition

Pm3Ge5 Ge Si

Computed at

2022-03-10 21:13:16.535858

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: agm003486940).

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 agm003486940
data_agm003486940
_cell_length_a     4.29593
_cell_length_b     6.87743
_cell_length_c     7.78308
_cell_angle_alpha  116.21999
_cell_angle_beta   87.48094
_cell_angle_gamma  90.00000
_cell_volume       206.04215
_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 0.50959 0.67903 0.35807 1.00000
  Pm2 Pm 0.49041 0.32097 0.64193 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.01881 0.34463 0.31708 1.00000
  Ge2 Ge 0.98119 0.02755 0.68292 1.00000
  Ge3 Ge 0.98119 0.65537 0.68292 1.00000
  Ge4 Ge 0.50000 0.21137 0.00000 1.00000
  Ge5 Ge 0.01881 0.97245 0.31708 1.00000
  Ge6 Ge 0.50000 0.78863 1.00000 1.00000
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