Ge(PSe3)3

Alexandria ALEX

Alex-ID: agm005994399 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

Ge(PSe3)3

Alex-ID

agm005994399

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

812.79

Å³

Cell a

8.3686

Cell b

10.1849

Cell c

11.4533

α angle

71.67

β angle

68.57

γ angle

65.74

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ge(PSe3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.1011

eV/atom

Formation energy

0.0030

eV/atom

Corrected total energy

-104.4478

Raw total energy

-104.4478

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0103

DOS at Fermi level

5.9019

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C9_434_spg9

Decomposition

Ge4Se9 PSe Se

Computed at

2023-08-10 10:28:19.291838

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: agm005994399).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005994399
data_agm005994399
_cell_length_a     8.36863
_cell_length_b     10.18486
_cell_length_c     11.45327
_cell_angle_alpha  71.66767
_cell_angle_beta   68.57164
_cell_angle_gamma  65.74265
_cell_volume       812.78933
_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 0.06496 0.33851 0.87337 1.00000
  Ge2 Ge 0.72317 0.83851 0.37337 1.00000
  P1 P 0.78948 0.54515 0.65335 1.00000
  P2 P 0.01202 0.04515 0.15335 1.00000
  P3 P 0.97522 0.97097 0.88877 1.00000
  P4 P 0.16503 0.47097 0.38877 1.00000
  P5 P 0.57988 0.26962 0.71988 1.00000
  P6 P 0.43062 0.76962 0.21988 1.00000
  Se1 Se 0.27134 0.25026 0.36251 1.00000
  Se2 Se 0.11589 0.75026 0.86251 1.00000
  Se3 Se 0.37038 0.38065 0.87537 1.00000
  Se4 Se 0.37360 0.88065 0.37537 1.00000
  Se5 Se 0.18037 0.09453 0.80490 1.00000
  Se6 Se 0.92020 0.59453 0.30490 1.00000
  Se7 Se 0.70712 0.71374 0.09460 1.00000
  Se8 Se 0.48454 0.21374 0.59460 1.00000
  Se9 Se 0.95940 0.95428 0.36318 1.00000
  Se10 Se 0.72313 0.45428 0.86318 1.00000
  Se11 Se 0.64010 0.78488 0.61802 1.00000
  Se12 Se 0.95700 0.28488 0.11802 1.00000
  Se13 Se 0.42080 0.53361 0.27351 1.00000
  Se14 Se 0.77208 0.03361 0.77351 1.00000
  Se15 Se 0.72157 0.41666 0.55269 1.00000
  Se16 Se 0.30907 0.91667 0.05269 1.00000
  Se17 Se 0.80039 0.00464 0.09768 1.00000
  Se18 Se 0.09729 0.50464 0.59768 1.00000

Get direct link