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Li2Np(TlSe2)3

Alexandria ALEX

Alex-ID: agm004636735 · Space group: C2/m (#12)

Basic Information

Formula
Li2Np(TlSe2)3
Alex-ID
agm004636735
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
320.39
ų
Cell a
7.0203
Å
Cell b
7.0203
Å
Cell c
7.8427
Å
α angle
98.29
°
β angle
98.29
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Np(TlSe2)3
Li
2.00 · 16.7%
Np
1.00 · 8.3%
Tl
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0541
eV/atom
Formation energy
-0.7007
eV/atom
Corrected total energy
-53.2186
eV
Raw total energy
-53.2186
eV

Electronic Structure

Indirect band gap
0.2735
eV
Direct band gap
0.2735
eV
DOS at Fermi level
1.5127
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

NpTl2Se3 Np(TlSe)4 Li2Se Se

Computed at

2022-06-27 18:10:36.606344

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: agm004636735).

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 agm004636735
data_agm004636735
_cell_length_a     7.02029
_cell_length_b     7.02029
_cell_length_c     7.84274
_cell_angle_alpha  98.29123
_cell_angle_beta   98.29123
_cell_angle_gamma  120.03369
_cell_volume       320.39291
_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
  Li1 Li 0.33405 0.66595 0.00000 1.00000
  Li2 Li 0.66595 0.33405 0.00000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.16805 0.83195 0.50000 1.00000
  Tl2 Tl 0.83195 0.16805 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.93227 0.62126 0.80232 1.00000
  Se2 Se 0.75842 0.75842 0.20890 1.00000
  Se3 Se 0.06773 0.37874 0.19768 1.00000
  Se4 Se 0.62126 0.93227 0.80232 1.00000
  Se5 Se 0.24158 0.24158 0.79110 1.00000
  Se6 Se 0.37874 0.06773 0.19768 1.00000
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