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Pa3GeTe2

Alexandria ALEX

Alex-ID: agm005641443 · Space group: C2/m (#12)

Basic Information

Formula
Pa3GeTe2
Alex-ID
agm005641443
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
331.21
ų
Cell a
7.4364
Å
Cell b
7.3675
Å
Cell c
7.4132
Å
α angle
80.36
°
β angle
59.90
°
γ angle
70.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3GeTe2
Pa
6.00 · 50.0%
Ge
2.00 · 16.7%
Te
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0450
eV/atom
Formation energy
-0.5858
eV/atom
Corrected total energy
-85.8232
eV
Raw total energy
-85.8232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
23.6060
Total magnetisation
1.9485
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

Pa4GeTe4 Pa7Te Pa5Ge4

Computed at

2023-08-18 08:08:20.314180

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: agm005641443).

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 agm005641443
data_agm005641443
_cell_length_a     7.43641
_cell_length_b     7.36751
_cell_length_c     7.41320
_cell_angle_alpha  80.35981
_cell_angle_beta   59.89636
_cell_angle_gamma  70.49587
_cell_volume       331.20862
_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 0.57186 0.23429 0.34813 1.00000
  Pa2 Pa 0.72256 0.77755 1.00000 1.00000
  Pa3 Pa 0.42814 0.76571 0.65187 1.00000
  Pa4 Pa 0.08001 0.76571 0.34813 1.00000
  Pa5 Pa 0.91999 0.23429 0.65187 1.00000
  Pa6 Pa 0.27744 0.22245 0.00000 1.00000
  Ge1 Ge 0.32994 0.00000 0.34012 1.00000
  Ge2 Ge 0.67006 1.00000 0.65988 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.50000 0.00000 1.00000
  Te3 Te 0.84238 0.50000 0.31524 1.00000
  Te4 Te 0.15762 0.50000 0.68476 1.00000
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