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Ce6GeP2Se3

Alexandria ALEX

Alex-ID: agm045129276 · Space group: C2/m (#12)

Basic Information

Formula
Ce6GeP2Se3
Alex-ID
agm045129276
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
310.10
ų
Cell a
7.2306
Å
Cell b
7.2306
Å
Cell c
7.2590
Å
α angle
80.44
°
β angle
99.56
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6GeP2Se3
Ce
6.00 · 50.0%
Ge
1.00 · 8.3%
P
2.00 · 16.7%
Se
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-1.5578
eV/atom
Corrected total energy
-80.2061
eV
Raw total energy
-80.2061
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
30.2634
Total magnetisation
4.9160
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Ce2PSe Ce2GeSe

Computed at

2024-12-04 07:49:17

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: agm045129276).

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 agm045129276
data_agm045129276
_cell_length_a     7.23063
_cell_length_b     7.23063
_cell_length_c     7.25896
_cell_angle_alpha  80.44205
_cell_angle_beta   99.55795
_cell_angle_gamma  60.02246
_cell_volume       310.09838
_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 0.41936 0.92034 0.73884 1.00000
  Ce2 Ce 0.26048 0.73952 0.26223 1.00000
  Ce3 Ce 0.58064 0.07966 0.26116 1.00000
  Ce4 Ce 0.07966 0.58064 0.73884 1.00000
  Ce5 Ce 0.73952 0.26048 0.73777 1.00000
  Ce6 Ce 0.92034 0.41936 0.26116 1.00000
  Ge1 Ge 0.00000 0.00000 0.50000 1.00000
  P1 P 0.33313 0.33313 0.50000 1.00000
  P2 P 0.66687 0.66687 0.50000 1.00000
  Se1 Se 0.16454 0.16454 0.00000 1.00000
  Se2 Se 0.83546 0.83546 0.00000 1.00000
  Se3 Se 0.50000 0.50000 0.00000 1.00000
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