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Pa3GeS2

Alexandria ALEX

Alex-ID: agm013587271 · Space group: C2/c (#15)

Basic Information

Formula
Pa3GeS2
Alex-ID
agm013587271
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
267.16
ų
Cell a
6.8459
Å
Cell b
6.8459
Å
Cell c
7.0474
Å
α angle
80.59
°
β angle
99.41
°
γ angle
59.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3GeS2
Pa
6.00 · 50.0%
Ge
2.00 · 16.7%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-1.4484
eV/atom
Corrected total energy
-100.1172
eV
Raw total energy
-97.4633
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.2969
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_1890_spg9

Decomposition

Pa6GeS5 PaGe2 Pa5Ge4

Computed at

2025-04-15 10:01:42

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: agm013587271).

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 agm013587271
data_agm013587271
_cell_length_a     6.84593
_cell_length_b     6.84593
_cell_length_c     7.04739
_cell_angle_alpha  80.58808
_cell_angle_beta   99.41192
_cell_angle_gamma  59.03581
_cell_volume       267.16285
_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 0.67899 0.14521 0.50411 1.00000
  Pa2 Pa 0.85479 0.32101 0.00411 1.00000
  Pa3 Pa 0.00000 0.50000 0.50000 1.00000
  Pa4 Pa 0.32101 0.85479 0.49589 1.00000
  Pa5 Pa 0.50000 0.00000 0.00000 1.00000
  Pa6 Pa 0.14521 0.67899 0.99589 1.00000
  Ge1 Ge 0.57791 0.57791 0.25000 1.00000
  Ge2 Ge 0.42209 0.42209 0.75000 1.00000
  S1 S 0.91587 0.91587 0.25000 1.00000
  S2 S 0.25717 0.25717 0.25000 1.00000
  S3 S 0.08413 0.08413 0.75000 1.00000
  S4 S 0.74283 0.74283 0.75000 1.00000
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