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Na3Np2Te6Pb

Alexandria ALEX

Alex-ID: agm032400599 · Space group: C2/m (#12)

Basic Information

Formula
Na3Np2Te6Pb
Alex-ID
agm032400599
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
398.86
ų
Cell a
10.1572
Å
Cell b
10.1572
Å
Cell c
9.1869
Å
α angle
76.64
°
β angle
103.36
°
γ angle
154.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Np2Te6Pb
Na
3.00 · 25.0%
Np
2.00 · 16.7%
Te
6.00 · 50.0%
Pb
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-0.7497
eV/atom
Corrected total energy
-61.3929
eV
Raw total energy
-61.3929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
20.4267
Total magnetisation
6.9999
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Na3Np2Te6Pb

Computed at

2025-01-21 04:51:42

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: agm032400599).

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 agm032400599
data_agm032400599
_cell_length_a     10.15723
_cell_length_b     10.15723
_cell_length_c     9.18689
_cell_angle_alpha  76.64076
_cell_angle_beta   103.35924
_cell_angle_gamma  154.33163
_cell_volume       398.85815
_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 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.83928 0.16072 0.66683 1.00000
  Na3 Na 0.16072 0.83928 0.33317 1.00000
  Np1 Np 0.83400 0.16600 0.16758 1.00000
  Np2 Np 0.16600 0.83400 0.83242 1.00000
  Te1 Te 0.33018 0.66982 0.39738 1.00000
  Te2 Te 0.67213 0.32787 0.07031 1.00000
  Te3 Te 0.66982 0.33018 0.60262 1.00000
  Te4 Te 0.00803 0.99197 0.75819 1.00000
  Te5 Te 0.99197 0.00803 0.24181 1.00000
  Te6 Te 0.32787 0.67213 0.92969 1.00000
  Pb1 Pb 0.50000 0.50000 0.50000 1.00000
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