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HEAS Data Platform · Materials Science Database

Pm5SiGe3

Alexandria ALEX

Alex-ID: agm003565342 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Pm5SiGe3
Alex-ID
agm003565342
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
465.16
ų
Cell a
6.4594
Å
Cell b
9.1188
Å
Cell c
9.1188
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5SiGe3
Pm
10.00 · 55.6%
Si
2.00 · 11.1%
Ge
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1179
eV/atom
Formation energy
-0.7037
eV/atom
Corrected total energy
-98.7225
eV
Raw total energy
-98.7225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4602
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB3C5_128_spg193

Decomposition

Pm4Ge3 PmSi

Computed at

2022-03-25 06:14:13.702630

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: agm003565342).

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 agm003565342
data_agm003565342
_cell_length_a     6.45943
_cell_length_b     9.11878
_cell_length_c     9.11878
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       465.15586
_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 0.33333 0.66667 1.00000
  Pm2 Pm 0.50000 0.66667 0.33333 1.00000
  Pm3 Pm 0.00000 0.66667 0.33333 1.00000
  Pm4 Pm 0.50000 0.33333 0.66667 1.00000
  Pm5 Pm 0.75000 0.73910 0.00000 1.00000
  Pm6 Pm 0.75000 0.26090 0.26090 1.00000
  Pm7 Pm 0.75000 0.00000 0.73910 1.00000
  Pm8 Pm 0.25000 0.26090 0.00000 1.00000
  Pm9 Pm 0.25000 0.73910 0.73910 1.00000
  Pm10 Pm 0.25000 0.00000 0.26090 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.50000 0.00000 0.00000 1.00000
  Ge1 Ge 0.75000 0.38576 0.00000 1.00000
  Ge2 Ge 0.75000 0.61424 0.61424 1.00000
  Ge3 Ge 0.75000 0.00000 0.38576 1.00000
  Ge4 Ge 0.25000 0.61424 0.00000 1.00000
  Ge5 Ge 0.25000 0.38576 0.38576 1.00000
  Ge6 Ge 0.25000 0.00000 0.61424 1.00000
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