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Pm6SiGe5

Alexandria ALEX

Alex-ID: agm003674969 · Space group: C2/m (#12)

Basic Information

Formula
Pm6SiGe5
Alex-ID
agm003674969
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
327.31
ų
Cell a
7.3426
Å
Cell b
7.4274
Å
Cell c
7.3615
Å
α angle
59.70
°
β angle
80.44
°
γ angle
70.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6SiGe5
Pm
6.00 · 50.0%
Si
1.00 · 8.3%
Ge
5.00 · 41.7%

Energy & Stability

Energy above hull
0.2237
eV/atom
Formation energy
-0.6274
eV/atom
Corrected total energy
-64.5422
eV
Raw total energy
-64.5422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
11.6254
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

PmSi PmGe

Computed at

2022-04-10 03:08:05.924806

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: agm003674969).

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 agm003674969
data_agm003674969
_cell_length_a     7.34264
_cell_length_b     7.42740
_cell_length_c     7.36152
_cell_angle_alpha  59.70350
_cell_angle_beta   80.43699
_cell_angle_gamma  70.77267
_cell_volume       327.30688
_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 0.75185 0.08255 0.33108 1.00000
  Pm2 Pm 0.24815 0.58636 0.33108 1.00000
  Pm3 Pm 0.24881 0.24781 1.00000 1.00000
  Pm4 Pm 0.75119 0.75219 0.00000 1.00000
  Pm5 Pm 0.75185 0.41364 0.66892 1.00000
  Pm6 Pm 0.24815 0.91745 0.66892 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.50000 0.16797 0.66406 1.00000
  Ge2 Ge 0.00000 0.33358 0.33284 1.00000
  Ge3 Ge 0.50000 0.50000 0.00000 1.00000
  Ge4 Ge 0.00000 0.66642 0.66716 1.00000
  Ge5 Ge 0.50000 0.83203 0.33594 1.00000
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