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Pm5Si6Ge

Alexandria ALEX

Alex-ID: agm003674967 · Space group: Immm (#71)

Basic Information

Formula
Pm5Si6Ge
Alex-ID
agm003674967
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
279.21
ų
Cell a
3.9843
Å
Cell b
8.9687
Å
Cell c
9.8071
Å
α angle
62.75
°
β angle
78.29
°
γ angle
63.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Si6Ge
Pm
5.00 · 41.7%
Si
6.00 · 50.0%
Ge
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2867
eV/atom
Formation energy
-0.4515
eV/atom
Corrected total energy
-66.3263
eV
Raw total energy
-66.3263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7617
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_91_spg71

Decomposition

Pm3Si4 Pm3Si5 Pm3Ge5

Computed at

2022-04-28 04:56:32.024994

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: agm003674967).

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 agm003674967
data_agm003674967
_cell_length_a     3.98430
_cell_length_b     8.96871
_cell_length_c     9.80709
_cell_angle_alpha  62.75371
_cell_angle_beta   78.29321
_cell_angle_gamma  63.65714
_cell_volume       279.20903
_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 0.50011 0.14404 0.71169 1.00000
  Pm2 Pm 0.99984 0.34211 0.31611 1.00000
  Pm3 Pm 0.50000 0.50000 0.00000 1.00000
  Pm4 Pm 0.00016 0.65789 0.68389 1.00000
  Pm5 Pm 0.49989 0.85596 0.28831 1.00000
  Si1 Si 0.74760 0.04253 0.41974 1.00000
  Si2 Si 0.25257 0.53750 0.41987 1.00000
  Si3 Si 0.26790 0.23107 0.00002 1.00000
  Si4 Si 0.73210 0.76893 0.99998 1.00000
  Si5 Si 0.74743 0.46250 0.58013 1.00000
  Si6 Si 0.25240 0.95747 0.58026 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
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