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NpTl2SnTe4

Alexandria ALEX

Alex-ID: agm004820189 · Space group: P2/m (#10)

Basic Information

Formula
NpTl2SnTe4
Alex-ID
agm004820189
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
285.64
ų
Cell a
4.5148
Å
Cell b
8.3503
Å
Cell c
7.9557
Å
α angle
72.24
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpTl2SnTe4
Np
1.00 · 12.5%
Tl
2.00 · 25.0%
Sn
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-0.4365
eV/atom
Corrected total energy
-37.7349
eV
Raw total energy
-37.7349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0391
eV
DOS at Fermi level
7.6979
Total magnetisation
3.0577
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

NpTl3(SnTe3)2 Np2Tl3SnTe6

Computed at

2022-07-20 21:54:59.122570

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: agm004820189).

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 agm004820189
data_agm004820189
_cell_length_a     4.51483
_cell_length_b     8.35034
_cell_length_c     7.95567
_cell_angle_alpha  72.24031
_cell_angle_beta   89.99973
_cell_angle_gamma  89.99969
_cell_volume       285.63787
_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 0.00000 0.49999 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 1.00000 1.00000
  Tl2 Tl 0.50000 0.00000 0.50000 1.00000
  Sn1 Sn 0.50000 0.50000 1.00000 1.00000
  Te1 Te 0.00000 0.71532 0.74867 1.00000
  Te2 Te 1.00000 0.28468 0.25133 1.00000
  Te3 Te 0.50000 0.71224 0.27086 1.00000
  Te4 Te 0.50000 0.28776 0.72914 1.00000
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