Navigation

HEAS Data Platform · Materials Science Database

Pm7Si4Ge

Alexandria ALEX

Alex-ID: agm003664513 · Space group: C2/m (#12)

Basic Information

Formula
Pm7Si4Ge
Alex-ID
agm003664513
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
318.97
ų
Cell a
5.6185
Å
Cell b
8.6011
Å
Cell c
7.7654
Å
α angle
69.49
°
β angle
68.79
°
γ angle
70.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm7Si4Ge
Pm
7.00 · 58.3%
Si
4.00 · 33.3%
Ge
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2805
eV/atom
Formation energy
-0.4199
eV/atom
Corrected total energy
-64.6026
eV
Raw total energy
-64.6026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0422
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_86_spg12

Decomposition

Pm3Si2 Pm4Ge3 PmSi

Computed at

2022-04-20 14:33:36.470369

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: agm003664513).

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 agm003664513
data_agm003664513
_cell_length_a     5.61846
_cell_length_b     8.60105
_cell_length_c     7.76538
_cell_angle_alpha  69.49091
_cell_angle_beta   68.79148
_cell_angle_gamma  70.93658
_cell_volume       318.96926
_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 0.81400 0.93206 0.43993 1.00000
  Pm2 Pm 0.18600 0.06794 0.56007 1.00000
  Pm3 Pm 0.05155 0.64900 0.24790 1.00000
  Pm4 Pm 0.94845 0.35100 0.75210 1.00000
  Pm5 Pm 0.32176 0.57855 0.77792 1.00000
  Pm6 Pm 0.50000 0.00000 0.00000 1.00000
  Pm7 Pm 0.67824 0.42145 0.22208 1.00000
  Si1 Si 0.57379 0.23243 0.61999 1.00000
  Si2 Si 0.42621 0.76757 0.38001 1.00000
  Si3 Si 0.73731 0.68461 0.84077 1.00000
  Si4 Si 0.26269 0.31539 0.15923 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
Get direct link