K5(GeSe3)2

Alexandria ALEX

Alex-ID: agm005647815 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

K5(GeSe3)2

Alex-ID

agm005647815

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

852.67

Å³

Cell a

4.4056

Cell b

12.8098

Cell c

15.1089

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K5(GeSe3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0562

eV/atom

Formation energy

-0.8848

eV/atom

Corrected total energy

-94.3830

Raw total energy

-94.3830

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

4.0534

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B5C6_72_spg55

Decomposition

K2GeSe3 K3GeSe3

Computed at

2023-06-19 19:09:26.458172

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: agm005647815).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005647815
data_agm005647815
_cell_length_a     4.40558
_cell_length_b     12.80983
_cell_length_c     15.10891
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       852.66823
_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
  K1 K 0.50000 0.33127 0.50616 1.00000
  K2 K 0.50000 0.66873 0.49384 1.00000
  K3 K 0.50000 0.83127 0.99384 1.00000
  K4 K 0.50000 0.16873 0.00616 1.00000
  K5 K 0.50000 0.55909 0.24717 1.00000
  K6 K 0.50000 0.44091 0.75283 1.00000
  K7 K 0.50000 0.05909 0.25283 1.00000
  K8 K 0.50000 0.94091 0.74717 1.00000
  K9 K 0.50000 0.50000 0.00000 1.00000
  K10 K 0.50000 0.00000 0.50000 1.00000
  Ge1 Ge 0.00000 0.30993 0.29802 1.00000
  Ge2 Ge 0.00000 0.69007 0.70198 1.00000
  Ge3 Ge 0.00000 0.80993 0.20198 1.00000
  Ge4 Ge 0.00000 0.19007 0.79802 1.00000
  Se1 Se 0.00000 0.16209 0.39795 1.00000
  Se2 Se 0.00000 0.83791 0.60205 1.00000
  Se3 Se 0.00000 0.66209 0.10205 1.00000
  Se4 Se 0.00000 0.33791 0.89795 1.00000
  Se5 Se 0.50000 0.30703 0.20634 1.00000
  Se6 Se 0.50000 0.69297 0.79366 1.00000
  Se7 Se 0.50000 0.80703 0.29366 1.00000
  Se8 Se 0.50000 0.19297 0.70634 1.00000
  Se9 Se 0.00000 0.46270 0.38763 1.00000
  Se10 Se 0.00000 0.53730 0.61237 1.00000
  Se11 Se 0.00000 0.96270 0.11237 1.00000
  Se12 Se 0.00000 0.03730 0.88763 1.00000

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