Navigation

HEAS Data Platform · Materials Science Database

Na2(NpTe2)3

Alexandria ALEX

Alex-ID: agm005603930 · Space group: C2/m (#12)

Basic Information

Formula
Na2(NpTe2)3
Alex-ID
agm005603930
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
385.11
ų
Cell a
7.6831
Å
Cell b
7.6821
Å
Cell c
7.9571
Å
α angle
80.75
°
β angle
71.24
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2(NpTe2)3
Na
2.00 · 18.2%
Np
3.00 · 27.3%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-0.7574
eV/atom
Corrected total energy
-68.6418
eV
Raw total energy
-68.6418
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.5056
Total magnetisation
11.0000
μB

Additional Information

Prototype ID

A2B3C6_107_spg12

Decomposition

NpTe2 NaNpTe2

Computed at

2023-06-12 17:02:53.709598

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: agm005603930).

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 agm005603930
data_agm005603930
_cell_length_a     7.68309
_cell_length_b     7.68210
_cell_length_c     7.95712
_cell_angle_alpha  80.74733
_cell_angle_beta   71.24415
_cell_angle_gamma  59.99578
_cell_volume       385.11166
_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 0.16689 0.66622 0.50000 1.00000
  Na2 Na 0.83311 0.33378 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Np2 Np 0.33316 0.33367 0.00000 1.00000
  Np3 Np 0.66684 0.66633 1.00000 1.00000
  Te1 Te 0.41039 0.66840 0.76848 1.00000
  Te2 Te 0.74212 1.00000 0.76862 1.00000
  Te3 Te 0.07879 0.33160 0.76848 1.00000
  Te4 Te 0.25788 0.00000 0.23138 1.00000
  Te5 Te 0.58961 0.33160 0.23152 1.00000
  Te6 Te 0.92121 0.66840 0.23152 1.00000
Get direct link