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Pa3GeSe2

Alexandria ALEX

Alex-ID: agm033109873 · Space group: C2/m (#12)

Basic Information

Formula
Pa3GeSe2
Alex-ID
agm033109873
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
290.42
ų
Cell a
7.1766
Å
Cell b
7.1766
Å
Cell c
6.9330
Å
α angle
80.07
°
β angle
99.93
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3GeSe2
Pa
6.00 · 50.0%
Ge
2.00 · 16.7%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-0.9901
eV/atom
Corrected total energy
-92.0708
eV
Raw total energy
-92.0708
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
17.8345
Total magnetisation
0.0020
μB

Additional Information

Prototype ID

AB2C3_2512_spg10

Decomposition

Pa3GeSe2

Computed at

2025-04-14 01:32:36

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: agm033109873).

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 agm033109873
data_agm033109873
_cell_length_a     7.17661
_cell_length_b     7.17661
_cell_length_c     6.93299
_cell_angle_alpha  80.07476
_cell_angle_beta   99.92524
_cell_angle_gamma  60.04014
_cell_volume       290.42216
_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 0.58313 0.08319 0.74958 1.00000
  Pa2 Pa 0.75115 0.24885 0.25317 1.00000
  Pa3 Pa 0.41687 0.91681 0.25042 1.00000
  Pa4 Pa 0.08319 0.58313 0.25042 1.00000
  Pa5 Pa 0.91681 0.41687 0.74958 1.00000
  Pa6 Pa 0.24885 0.75115 0.74683 1.00000
  Ge1 Ge 0.33395 0.33395 0.00000 1.00000
  Ge2 Ge 0.66605 0.66605 0.00000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.50000 0.50000 0.50000 1.00000
  Se3 Se 0.83163 0.83163 0.50000 1.00000
  Se4 Se 0.16837 0.16837 0.50000 1.00000
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