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Ce3Ge2Se

Alexandria ALEX

Alex-ID: agm005641187 · Space group: Cmcm (#63)

Basic Information

Formula
Ce3Ge2Se
Alex-ID
agm005641187
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
297.55
ų
Cell a
4.3301
Å
Cell b
7.9213
Å
Cell c
9.0183
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Ge2Se
Ce
6.00 · 50.0%
Ge
4.00 · 33.3%
Se
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2967
eV/atom
Formation energy
-0.8192
eV/atom
Corrected total energy
-70.8843
eV
Raw total energy
-70.8843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
26.3654
Total magnetisation
7.8573
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

Ce2GeSe CeGe

Computed at

2023-08-18 04:07:28.838997

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: agm005641187).

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 agm005641187
data_agm005641187
_cell_length_a     4.33008
_cell_length_b     7.92134
_cell_length_c     9.01835
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.86175
_cell_volume       297.55170
_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 0.64051 0.28103 0.04103 1.00000
  Ce2 Ce 0.13647 0.27293 0.75000 1.00000
  Ce3 Ce 0.64051 0.28103 0.45897 1.00000
  Ce4 Ce 0.86353 0.72707 0.25000 1.00000
  Ce5 Ce 0.35949 0.71897 0.95897 1.00000
  Ce6 Ce 0.35949 0.71897 0.54103 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.00000 0.00000 0.50000 1.00000
  Ge3 Ge 0.49278 0.98556 0.25000 1.00000
  Ge4 Ge 0.50722 0.01444 0.75000 1.00000
  Se1 Se 0.22535 0.45070 0.25000 1.00000
  Se2 Se 0.77465 0.54930 0.75000 1.00000
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