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Na2CeCuSe4

Alexandria ALEX

Alex-ID: agm004777516 · Space group: C2/c (#15)

Basic Information

Formula
Na2CeCuSe4
Alex-ID
agm004777516
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
397.25
ų
Cell a
8.0259
Å
Cell b
8.0259
Å
Cell c
8.4620
Å
α angle
119.29
°
β angle
119.29
°
γ angle
88.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2CeCuSe4
Na
4.00 · 25.0%
Ce
2.00 · 12.5%
Cu
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1307
eV/atom
Formation energy
-0.9850
eV/atom
Corrected total energy
-69.1482
eV
Raw total energy
-69.1482
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.9341
Total magnetisation
-0.0042
μB

Additional Information

Prototype ID

ABC2D4_433_spg74

Decomposition

Na2CeSe3 NaCeCuSe3 Na3(CuSe)4 Se

Computed at

2022-07-17 06:50:16.711101

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: agm004777516).

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 agm004777516
data_agm004777516
_cell_length_a     8.02587
_cell_length_b     8.02587
_cell_length_c     8.46200
_cell_angle_alpha  119.28732
_cell_angle_beta   119.28740
_cell_angle_gamma  88.77838
_cell_volume       397.24649
_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
  Na1 Na 0.50000 0.00000 0.00000 1.00000
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.00000 0.50000 1.00000
  Na4 Na 0.50000 0.50000 1.00000 1.00000
  Ce1 Ce 0.00000 0.50000 0.00001 1.00000
  Ce2 Ce 1.00000 0.50000 0.49999 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.99999 0.00000 1.00000 1.00000
  Se1 Se 0.21428 0.75792 0.97484 1.00000
  Se2 Se 0.74208 0.28572 0.52516 1.00000
  Se3 Se 0.25792 0.71427 0.47484 1.00000
  Se4 Se 0.78573 0.24208 0.02516 1.00000
  Se5 Se 0.79620 0.79082 0.02720 1.00000
  Se6 Se 0.70918 0.70380 0.47280 1.00000
  Se7 Se 0.29082 0.29621 0.52720 1.00000
  Se8 Se 0.20379 0.20918 0.97280 1.00000
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