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Ce2CuSe4

Alexandria ALEX

Alex-ID: agm003447232 · Space group: P2_1/m (#11)

Basic Information

Formula
Ce2CuSe4
Alex-ID
agm003447232
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
335.32
ų
Cell a
6.8854
Å
Cell b
6.2459
Å
Cell c
8.1633
Å
α angle
90.00
°
β angle
107.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2CuSe4
Ce
4.00 · 28.6%
Cu
2.00 · 14.3%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0590
eV/atom
Formation energy
-1.3510
eV/atom
Corrected total energy
-78.8948
eV
Raw total energy
-78.8948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
22.9619
Total magnetisation
2.7588
μB

Additional Information

Prototype ID

AB2C4_206_spg11

Decomposition

CeSe2 Cu

Computed at

2022-02-17 05:33:44.135977

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: agm003447232).

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 agm003447232
data_agm003447232
_cell_length_a     6.88539
_cell_length_b     6.24593
_cell_length_c     8.16334
_cell_angle_alpha  90.00000
_cell_angle_beta   107.22624
_cell_angle_gamma  90.00000
_cell_volume       335.32203
_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 0.74934 0.75000 0.06127 1.00000
  Ce2 Ce 0.25066 0.25000 0.93873 1.00000
  Ce3 Ce 0.24974 0.25000 0.43605 1.00000
  Ce4 Ce 0.75026 0.75000 0.56395 1.00000
  Cu1 Cu 0.24923 0.75000 0.18742 1.00000
  Cu2 Cu 0.75077 0.25000 0.81258 1.00000
  Se1 Se 0.51621 0.48844 0.25518 1.00000
  Se2 Se 0.06918 0.75000 0.88951 1.00000
  Se3 Se 0.93082 0.25000 0.11049 1.00000
  Se4 Se 0.51621 0.01156 0.25518 1.00000
  Se5 Se 0.93291 0.25000 0.60597 1.00000
  Se6 Se 0.48379 0.98844 0.74482 1.00000
  Se7 Se 0.48379 0.51156 0.74482 1.00000
  Se8 Se 0.06709 0.75000 0.39403 1.00000
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