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Pa5Si5Ge2

Alexandria ALEX

Alex-ID: agm005665029 · Space group: C2/m (#12)

Basic Information

Formula
Pa5Si5Ge2
Alex-ID
agm005665029
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
249.26
ų
Cell a
3.9246
Å
Cell b
7.5749
Å
Cell c
8.9036
Å
α angle
85.12
°
β angle
77.27
°
γ angle
74.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa5Si5Ge2
Pa
5.00 · 41.7%
Si
5.00 · 41.7%
Ge
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1389
eV/atom
Formation energy
-0.3878
eV/atom
Corrected total energy
-88.4971
eV
Raw total energy
-88.4971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
16.0160
Total magnetisation
-0.0024
μB

Additional Information

Prototype ID

A2B5C5_19_spg12

Decomposition

Pa5Ge4 PaSi2

Computed at

2023-06-19 07:33:22.983426

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: agm005665029).

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 agm005665029
data_agm005665029
_cell_length_a     3.92458
_cell_length_b     7.57489
_cell_length_c     8.90362
_cell_angle_alpha  85.11868
_cell_angle_beta   77.26791
_cell_angle_gamma  74.98618
_cell_volume       249.25717
_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
  Pa1 Pa 0.00000 0.50000 0.50000 1.00000
  Pa2 Pa 0.68777 0.70982 0.91464 1.00000
  Pa3 Pa 0.36700 0.94362 0.32237 1.00000
  Pa4 Pa 0.63300 0.05638 0.67763 1.00000
  Pa5 Pa 0.31223 0.29018 0.08536 1.00000
  Si1 Si 0.70095 0.22634 0.37175 1.00000
  Si2 Si 0.94244 0.28443 0.83068 1.00000
  Si3 Si 0.05756 0.71557 0.16932 1.00000
  Si4 Si 0.29905 0.77366 0.62825 1.00000
  Si5 Si 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.38712 0.46629 0.75947 1.00000
  Ge2 Ge 0.61288 0.53371 0.24053 1.00000
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