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Na3Np(TeSe3)2

Alexandria ALEX

Alex-ID: agm004635792 · Space group: C2/m (#12)

Basic Information

Formula
Na3Np(TeSe3)2
Alex-ID
agm004635792
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
337.84
ų
Cell a
7.3483
Å
Cell b
7.3483
Å
Cell c
7.4709
Å
α angle
103.60
°
β angle
103.60
°
γ angle
112.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Np(TeSe3)2
Na
3.00 · 25.0%
Np
1.00 · 8.3%
Te
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1192
eV/atom
Formation energy
-0.6350
eV/atom
Corrected total energy
-51.7446
eV
Raw total energy
-51.7446
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
9.9370
Total magnetisation
3.0635
μB

Additional Information

Prototype ID

AB2C3D6_202_spg12

Decomposition

Na2NpSe3 NaTeSe2 NpSe3 Te

Computed at

2022-07-02 04:49:15.772352

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: agm004635792).

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 agm004635792
data_agm004635792
_cell_length_a     7.34835
_cell_length_b     7.34835
_cell_length_c     7.47086
_cell_angle_alpha  103.60004
_cell_angle_beta   103.60004
_cell_angle_gamma  112.45302
_cell_volume       337.83614
_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 0.17140 0.82860 0.50000 1.00000
  Na2 Na 0.82860 0.17140 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.32888 0.67112 0.00000 1.00000
  Te2 Te 0.67112 0.32888 0.00000 1.00000
  Se1 Se 0.95570 0.62265 0.74983 1.00000
  Se2 Se 0.75305 0.75305 0.20087 1.00000
  Se3 Se 0.04430 0.37735 0.25017 1.00000
  Se4 Se 0.62265 0.95570 0.74983 1.00000
  Se5 Se 0.24695 0.24695 0.79913 1.00000
  Se6 Se 0.37735 0.04430 0.25017 1.00000
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