Navigation

HEAS Data Platform · Materials Science Database

Na3Np2TeSe6

Alexandria ALEX

Alex-ID: agm004635791 · Space group: C2/m (#12)

Basic Information

Formula
Na3Np2TeSe6
Alex-ID
agm004635791
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
327.13
ų
Cell a
7.4456
Å
Cell b
7.4456
Å
Cell c
7.2804
Å
α angle
98.76
°
β angle
98.76
°
γ angle
121.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Np2TeSe6
Na
3.00 · 25.0%
Np
2.00 · 16.7%
Te
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1563
eV/atom
Formation energy
-0.8774
eV/atom
Corrected total energy
-64.4531
eV
Raw total energy
-64.4531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
21.1969
Total magnetisation
7.4719
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Na2NpSe3 NpSe3 Te

Computed at

2022-06-28 01:12:08.364176

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: agm004635791).

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 agm004635791
data_agm004635791
_cell_length_a     7.44561
_cell_length_b     7.44561
_cell_length_c     7.28039
_cell_angle_alpha  98.76168
_cell_angle_beta   98.76168
_cell_angle_gamma  121.46218
_cell_volume       327.13222
_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 0.15391 0.84609 0.50000 1.00000
  Na2 Na 0.84609 0.15391 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Np1 Np 0.32939 0.67061 0.00000 1.00000
  Np2 Np 0.67061 0.32939 0.00000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.92120 0.55339 0.75737 1.00000
  Se2 Se 0.73508 0.73508 0.21951 1.00000
  Se3 Se 0.07880 0.44661 0.24263 1.00000
  Se4 Se 0.55339 0.92120 0.75737 1.00000
  Se5 Se 0.26492 0.26492 0.78049 1.00000
  Se6 Se 0.44661 0.07880 0.24263 1.00000
Get direct link