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Na3Cu(TeSe3)2

Alexandria ALEX

Alex-ID: agm004635501 · Space group: C2/m (#12)

Basic Information

Formula
Na3Cu(TeSe3)2
Alex-ID
agm004635501
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
298.65
ų
Cell a
6.9965
Å
Cell b
6.9965
Å
Cell c
7.4061
Å
α angle
99.33
°
β angle
99.33
°
γ angle
119.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Cu(TeSe3)2
Na
3.00 · 25.0%
Cu
1.00 · 8.3%
Te
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0755
eV/atom
Formation energy
-0.4156
eV/atom
Corrected total energy
-40.3307
eV
Raw total energy
-40.3307
eV

Electronic Structure

Indirect band gap
0.0107
eV
Direct band gap
0.1226
eV
DOS at Fermi level
4.4488
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

NaTeSe2 Na2TeSe3 CuSe

Computed at

2022-06-27 23:17:54.708255

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: agm004635501).

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 agm004635501
data_agm004635501
_cell_length_a     6.99646
_cell_length_b     6.99646
_cell_length_c     7.40606
_cell_angle_alpha  99.32505
_cell_angle_beta   99.32505
_cell_angle_gamma  119.53205
_cell_volume       298.65191
_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 0.17909 0.82091 0.50000 1.00000
  Na2 Na 0.82091 0.17909 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.33470 0.66530 0.00000 1.00000
  Te2 Te 0.66530 0.33470 0.00000 1.00000
  Se1 Se 0.92920 0.61322 0.78750 1.00000
  Se2 Se 0.74606 0.74606 0.22989 1.00000
  Se3 Se 0.07080 0.38678 0.21250 1.00000
  Se4 Se 0.61322 0.92920 0.78750 1.00000
  Se5 Se 0.25394 0.25394 0.77011 1.00000
  Se6 Se 0.38678 0.07080 0.21250 1.00000
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