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Ce3CuSnSe7

Alexandria ALEX

Alex-ID: agm003229902 · Space group: P6_3 (#173)

Alexandria Database API

Basic Information

Formula
Ce3CuSnSe7
Alex-ID
agm003229902
Elements
4
Sites
24
Space group
P6_3 (#173)
Crystal system
hexagonal
Volume
628.28
ų
Cell a
10.3598
Å
Cell b
10.3598
Å
Cell c
6.7596
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3CuSnSe7
Ce
6.00 · 25.0%
Cu
2.00 · 8.3%
Sn
2.00 · 8.3%
Se
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0477
eV/atom
Formation energy
-1.2586
eV/atom
Corrected total energy
-131.0040
eV
Raw total energy
-131.0040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
41.8081
Total magnetisation
5.0749
μB

Additional Information

Prototype ID

ABC3D7_6_spg173

Decomposition

CeSe2 Cu SnSe

Computed at

2021-12-20 17:26:20.511149

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: agm003229902).

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 agm003229902
data_agm003229902
_cell_length_a     10.35979
_cell_length_b     10.35979
_cell_length_c     6.75961
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       628.28070
_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 0.15662 0.36436 0.77169 1.00000
  Ce2 Ce 0.79226 0.15662 0.27169 1.00000
  Ce3 Ce 0.36436 0.20774 0.27169 1.00000
  Ce4 Ce 0.63564 0.79226 0.77169 1.00000
  Ce5 Ce 0.20774 0.84338 0.77169 1.00000
  Ce6 Ce 0.84338 0.63564 0.27169 1.00000
  Cu1 Cu 0.00000 0.00000 0.67052 1.00000
  Cu2 Cu 0.00000 0.00000 0.17052 1.00000
  Sn1 Sn 0.33333 0.66667 0.34263 1.00000
  Sn2 Sn 0.66667 0.33333 0.84263 1.00000
  Se1 Se 0.33333 0.66667 0.94807 1.00000
  Se2 Se 0.66667 0.33333 0.44807 1.00000
  Se3 Se 0.85468 0.11584 0.69948 1.00000
  Se4 Se 0.73884 0.85468 0.19948 1.00000
  Se5 Se 0.11584 0.26116 0.19948 1.00000
  Se6 Se 0.88416 0.73884 0.69948 1.00000
  Se7 Se 0.26116 0.14532 0.69948 1.00000
  Se8 Se 0.14532 0.88416 0.19948 1.00000
  Se9 Se 0.48092 0.92533 0.52198 1.00000
  Se10 Se 0.55560 0.48092 0.02198 1.00000
  Se11 Se 0.92533 0.44440 0.02198 1.00000
  Se12 Se 0.07467 0.55560 0.52198 1.00000
  Se13 Se 0.44440 0.51908 0.52198 1.00000
  Se14 Se 0.51908 0.07467 0.02198 1.00000
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