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Ge3Pt2Se3

Alexandria ALEX

Alex-ID: agm005575005 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ge3Pt2Se3
Alex-ID
agm005575005
Elements
3
Sites
32
Space group
R-3 (#148)
Crystal system
trigonal
Volume
699.03
ų
Cell a
8.8752
Å
Cell b
8.8752
Å
Cell c
8.8752
Å
α angle
90.45
°
β angle
90.45
°
γ angle
89.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge3Pt2Se3
Ge
12.00 · 37.5%
Pt
8.00 · 25.0%
Se
12.00 · 37.5%

Energy & Stability

Energy above hull
0.1059
eV/atom
Formation energy
-0.3682
eV/atom
Corrected total energy
-157.7829
eV
Raw total energy
-157.7829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0309
eV
DOS at Fermi level
16.8967
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_25_spg148

Decomposition

GePtSe GeSe

Computed at

2023-06-05 18:35:05.354357

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: agm005575005).

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 agm005575005
data_agm005575005
_cell_length_a     8.87523
_cell_length_b     8.87522
_cell_length_c     8.87522
_cell_angle_alpha  90.44719
_cell_angle_beta   90.44719
_cell_angle_gamma  89.55280
_cell_volume       699.03434
_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
  Ge1 Ge 0.85445 0.65660 0.99805 1.00000
  Ge2 Ge 0.84271 0.49673 0.64623 1.00000
  Ge3 Ge 0.99805 0.14555 0.65660 1.00000
  Ge4 Ge 0.65660 0.00195 0.14555 1.00000
  Ge5 Ge 0.00195 0.85445 0.34340 1.00000
  Ge6 Ge 0.15729 0.50327 0.35377 1.00000
  Ge7 Ge 0.50327 0.64623 0.84271 1.00000
  Ge8 Ge 0.35377 0.84271 0.50327 1.00000
  Ge9 Ge 0.64623 0.15729 0.49673 1.00000
  Ge10 Ge 0.34340 0.99805 0.85445 1.00000
  Ge11 Ge 0.49673 0.35377 0.15729 1.00000
  Ge12 Ge 0.14555 0.34340 0.00195 1.00000
  Pt1 Pt 0.75237 0.25016 0.73830 1.00000
  Pt2 Pt 0.24763 0.74984 0.26170 1.00000
  Pt3 Pt 0.25016 0.26170 0.24763 1.00000
  Pt4 Pt 0.74984 0.73830 0.75237 1.00000
  Pt5 Pt 0.26170 0.75237 0.74984 1.00000
  Pt6 Pt 0.75758 0.75758 0.24242 1.00000
  Pt7 Pt 0.73830 0.24763 0.25016 1.00000
  Pt8 Pt 0.24242 0.24242 0.75758 1.00000
  Se1 Se 0.85536 0.35538 0.99705 1.00000
  Se2 Se 0.14464 0.64462 0.00295 1.00000
  Se3 Se 0.35582 0.14462 0.50327 1.00000
  Se4 Se 0.14462 0.49673 0.64418 1.00000
  Se5 Se 0.49673 0.35582 0.85538 1.00000
  Se6 Se 0.35538 0.00295 0.14464 1.00000
  Se7 Se 0.64418 0.85538 0.49673 1.00000
  Se8 Se 0.85538 0.50327 0.35582 1.00000
  Se9 Se 0.99705 0.14464 0.35538 1.00000
  Se10 Se 0.00295 0.85536 0.64462 1.00000
  Se11 Se 0.64462 0.99705 0.85536 1.00000
  Se12 Se 0.50327 0.64418 0.14462 1.00000
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