Navigation

HEAS Data Platform · Materials Science Database

PaSiGe

Alexandria ALEX

Alex-ID: agm005642880 · Space group: Immm (#71)

Basic Information

Formula
PaSiGe
Alex-ID
agm005642880
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
118.96
ų
Cell a
3.9901
Å
Cell b
5.8137
Å
Cell c
5.8137
Å
α angle
84.08
°
β angle
69.93
°
γ angle
69.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaSiGe
Pa
2.00 · 33.3%
Si
2.00 · 33.3%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1201
eV/atom
Formation energy
-0.3862
eV/atom
Corrected total energy
-41.3952
eV
Raw total energy
-41.3951
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0426
eV
DOS at Fermi level
5.9429
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_46_spg71

Decomposition

PaSi2 PaGe2

Computed at

2023-06-19 12:35:18.384856

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: agm005642880).

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 agm005642880
data_agm005642880
_cell_length_a     3.99013
_cell_length_b     5.81369
_cell_length_c     5.81369
_cell_angle_alpha  84.08402
_cell_angle_beta   69.93008
_cell_angle_gamma  69.93008
_cell_volume       118.96408
_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 0.50000 0.75351 0.24649 1.00000
  Pa2 Pa 0.50000 0.24649 0.75351 1.00000
  Si1 Si 0.84657 0.15343 0.15343 1.00000
  Si2 Si 0.15343 0.84657 0.84657 1.00000
  Ge1 Ge 0.16959 0.33041 0.33041 1.00000
  Ge2 Ge 0.83041 0.66959 0.66959 1.00000
Get direct link