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Na3Np2InTe6

Alexandria ALEX

Alex-ID: agm004645147 · Space group: C2/m (#12)

Basic Information

Formula
Na3Np2InTe6
Alex-ID
agm004645147
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
391.95
ų
Cell a
7.8313
Å
Cell b
7.8313
Å
Cell c
7.8276
Å
α angle
99.62
°
β angle
99.62
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Np2InTe6
Na
3.00 · 25.0%
Np
2.00 · 16.7%
In
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
-0.7107
eV/atom
Corrected total energy
-59.9867
eV
Raw total energy
-59.9867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
18.6505
Total magnetisation
7.1663
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

NaNpTe2 NaInTe2

Computed at

2022-06-27 23:32:28.223233

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: agm004645147).

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 agm004645147
data_agm004645147
_cell_length_a     7.83130
_cell_length_b     7.83130
_cell_length_c     7.82761
_cell_angle_alpha  99.62289
_cell_angle_beta   99.62289
_cell_angle_gamma  119.97343
_cell_volume       391.94736
_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 0.16245 0.83755 0.50000 1.00000
  Na2 Na 0.83755 0.16245 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Np1 Np 0.33284 0.66716 0.00000 1.00000
  Np2 Np 0.66716 0.33284 0.00000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.92236 0.58120 0.76866 1.00000
  Te2 Te 0.73538 0.73538 0.23114 1.00000
  Te3 Te 0.07764 0.41880 0.23134 1.00000
  Te4 Te 0.58120 0.92236 0.76866 1.00000
  Te5 Te 0.26462 0.26462 0.76886 1.00000
  Te6 Te 0.41880 0.07764 0.23134 1.00000
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