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Ce2GeSe

Alexandria ALEX

Alex-ID: agm005669941 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Ce2GeSe
Alex-ID
agm005669941
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
428.18
ų
Cell a
7.3205
Å
Cell b
7.3379
Å
Cell c
9.4578
Å
α angle
104.95
°
β angle
104.88
°
γ angle
109.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2GeSe
Ce
8.00 · 50.0%
Ge
4.00 · 25.0%
Se
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-1.2972
eV/atom
Corrected total energy
-100.6579
eV
Raw total energy
-100.6579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
40.8614
Total magnetisation
5.7324
μB

Additional Information

Prototype ID

ABC2_59_spg15

Decomposition

Ce2GeSe

Computed at

2023-07-12 03:38:01.115799

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: agm005669941).

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 agm005669941
data_agm005669941
_cell_length_a     7.32054
_cell_length_b     7.33785
_cell_length_c     9.45783
_cell_angle_alpha  104.95176
_cell_angle_beta   104.87924
_cell_angle_gamma  109.61517
_cell_volume       428.18398
_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
  Ce1 Ce 0.18309 0.43519 0.37490 1.00000
  Ce2 Ce 0.56347 0.31140 0.12497 1.00000
  Ce3 Ce 0.06149 0.81357 0.12497 1.00000
  Ce4 Ce 0.30819 0.06029 0.62510 1.00000
  Ce5 Ce 0.69181 0.93971 0.37490 1.00000
  Ce6 Ce 0.93851 0.18643 0.87503 1.00000
  Ce7 Ce 0.43653 0.68860 0.87503 1.00000
  Ce8 Ce 0.81691 0.56481 0.62510 1.00000
  Ge1 Ge 0.18897 0.93897 0.87794 1.00000
  Ge2 Ge 0.93606 0.68606 0.37213 1.00000
  Ge3 Ge 0.06394 0.31394 0.62787 1.00000
  Ge4 Ge 0.81103 0.06103 0.12206 1.00000
  Se1 Se 0.56180 0.81180 0.62360 1.00000
  Se2 Se 0.68686 0.43686 0.87372 1.00000
  Se3 Se 0.31314 0.56314 0.12628 1.00000
  Se4 Se 0.43820 0.18820 0.37640 1.00000
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