Navigation

HEAS Data Platform · Materials Science Database

Np2Tl3PbSe6

Alexandria ALEX

Alex-ID: agm033787375 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Np2Tl3PbSe6
Alex-ID
agm033787375
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
366.71
ų
Cell a
10.0702
Å
Cell b
10.0702
Å
Cell c
9.1658
Å
α angle
72.51
°
β angle
107.49
°
γ angle
155.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Tl3PbSe6
Np
2.00 · 16.7%
Tl
3.00 · 25.0%
Pb
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-0.7933
eV/atom
Corrected total energy
-67.1517
eV
Raw total energy
-67.1517
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.3668
Total magnetisation
6.9985
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Np2Tl3PbSe6

Computed at

2025-01-21 22:29:15

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: agm033787375).

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 agm033787375
data_agm033787375
_cell_length_a     10.07025
_cell_length_b     10.07025
_cell_length_c     9.16578
_cell_angle_alpha  72.50836
_cell_angle_beta   107.49164
_cell_angle_gamma  155.50472
_cell_volume       366.70672
_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 0.83143 0.16857 0.66839 1.00000
  Np2 Np 0.16857 0.83143 0.33161 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Tl2 Tl 0.83889 0.16111 0.17090 1.00000
  Tl3 Tl 0.16111 0.83889 0.82910 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.33299 0.66701 0.88183 1.00000
  Se2 Se 0.67739 0.32261 0.55135 1.00000
  Se3 Se 0.66701 0.33299 0.11817 1.00000
  Se4 Se 0.01911 0.98089 0.24925 1.00000
  Se5 Se 0.98089 0.01911 0.75075 1.00000
  Se6 Se 0.32261 0.67739 0.44865 1.00000
Get direct link