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Np4TlSe6

Alexandria ALEX

Alex-ID: agm003661817 · Space group: I-42m (#121)

Basic Information

Formula
Np4TlSe6
Alex-ID
agm003661817
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
312.59
ų
Cell a
7.5311
Å
Cell b
7.5311
Å
Cell c
7.5311
Å
α angle
94.45
°
β angle
117.47
°
γ angle
117.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np4TlSe6
Np
4.00 · 36.4%
Tl
1.00 · 9.1%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2919
eV/atom
Formation energy
-0.8069
eV/atom
Corrected total energy
-83.9485
eV
Raw total energy
-83.9485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
35.0430
Total magnetisation
16.9930
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

Np2Se3 Tl

Computed at

2022-04-08 13:40:48.947658

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: agm003661817).

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 agm003661817
data_agm003661817
_cell_length_a     7.53113
_cell_length_b     7.53113
_cell_length_c     7.53113
_cell_angle_alpha  94.44884
_cell_angle_beta   117.46557
_cell_angle_gamma  117.46557
_cell_volume       312.59167
_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
  Np1 Np 1.00000 0.20491 0.60951 1.00000
  Np2 Np 0.59540 0.39049 0.39049 1.00000
  Np3 Np 1.00000 0.60951 0.20491 1.00000
  Np4 Np 0.40460 0.79509 0.79509 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Se1 Se 1.00000 0.83427 0.53860 1.00000
  Se2 Se 1.00000 0.53860 0.83427 1.00000
  Se3 Se 0.70432 0.16573 0.16573 1.00000
  Se4 Se 0.50000 0.00000 0.50000 1.00000
  Se5 Se 0.29568 0.46140 0.46140 1.00000
  Se6 Se 0.50000 0.50000 0.00000 1.00000
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