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Co3GeSe5

Alexandria ALEX

Alex-ID: agm005962883 · Space group: P2/m (#10)

Basic Information

Formula
Co3GeSe5
Alex-ID
agm005962883
Elements
3
Sites
18
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
303.83
ų
Cell a
3.6051
Å
Cell b
5.7905
Å
Cell c
14.5568
Å
α angle
88.96
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3GeSe5
Co
6.00 · 33.3%
Ge
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-0.3103
eV/atom
Corrected total energy
-92.4691
eV
Raw total energy
-92.4691
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0309
eV
DOS at Fermi level
8.4345
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB3C5_13_spg10

Decomposition

Co2(GeSe)3 Co9Se8 CoSe2

Computed at

2023-07-31 19:50:56.062448

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: agm005962883).

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 agm005962883
data_agm005962883
_cell_length_a     3.60514
_cell_length_b     5.79048
_cell_length_c     14.55684
_cell_angle_alpha  88.95805
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       303.83117
_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
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.99144 0.66373 1.00000
  Co3 Co 0.00000 0.00856 0.33627 1.00000
  Co4 Co 0.50000 0.49994 0.83614 1.00000
  Co5 Co 0.50000 0.50000 0.50000 1.00000
  Co6 Co 0.50000 0.50006 0.16386 1.00000
  Ge1 Ge 0.00000 0.63996 0.26045 1.00000
  Ge2 Ge 0.00000 0.36004 0.73955 1.00000
  Se1 Se 0.50000 0.85896 0.75902 1.00000
  Se2 Se 0.50000 0.86838 0.09723 1.00000
  Se3 Se 0.50000 0.86815 0.42594 1.00000
  Se4 Se 0.00000 0.63126 0.92922 1.00000
  Se5 Se 0.00000 0.62000 0.59663 1.00000
  Se6 Se 0.00000 0.38000 0.40337 1.00000
  Se7 Se 0.00000 0.36874 0.07078 1.00000
  Se8 Se 0.50000 0.13162 0.90277 1.00000
  Se9 Se 0.50000 0.13185 0.57406 1.00000
  Se10 Se 0.50000 0.14104 0.24098 1.00000
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