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Np3(TlSe2)4

Alexandria ALEX

Alex-ID: agm005706008 · Space group: R-3m (#166)

Basic Information

Formula
Np3(TlSe2)4
Alex-ID
agm005706008
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
511.92
ų
Cell a
8.5444
Å
Cell b
8.5444
Å
Cell c
9.4811
Å
α angle
63.22
°
β angle
63.22
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3(TlSe2)4
Np
3.00 · 20.0%
Tl
4.00 · 26.7%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0511
eV/atom
Formation energy
-0.7850
eV/atom
Corrected total energy
-87.9870
eV
Raw total energy
-87.9870
eV

Electronic Structure

Indirect band gap
0.0138
eV
Direct band gap
0.0265
eV
DOS at Fermi level
27.8574
Total magnetisation
8.9743
μB

Additional Information

Prototype ID

A3B4C8_7_spg166

Decomposition

NpTl2Se3 NpSe2

Computed at

2023-06-29 18:56:09.583388

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: agm005706008).

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 agm005706008
data_agm005706008
_cell_length_a     8.54445
_cell_length_b     8.54445
_cell_length_c     9.48108
_cell_angle_alpha  63.21736
_cell_angle_beta   63.21736
_cell_angle_gamma  60.00001
_cell_volume       511.91850
_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 0.50000 0.00000 0.50000 1.00000
  Np2 Np 0.00000 0.00000 0.50000 1.00000
  Np3 Np 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.36049 0.36049 0.91854 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Tl4 Tl 0.63951 0.63951 0.08146 1.00000
  Se1 Se 0.22700 0.22700 0.31901 1.00000
  Se2 Se 0.19826 0.74877 0.30420 1.00000
  Se3 Se 0.74877 0.74877 0.30420 1.00000
  Se4 Se 0.74877 0.19826 0.30420 1.00000
  Se5 Se 0.77300 0.77300 0.68099 1.00000
  Se6 Se 0.80174 0.25123 0.69580 1.00000
  Se7 Se 0.25123 0.25123 0.69580 1.00000
  Se8 Se 0.25123 0.80174 0.69580 1.00000
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