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NbTl3(SeS)2

Alexandria ALEX

Alex-ID: agm019745157 · Space group: Fmm2 (#42)

Basic Information

Formula
NbTl3(SeS)2
Alex-ID
agm019745157
Elements
4
Sites
8
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
248.01
ų
Cell a
7.9081
Å
Cell b
6.7063
Å
Cell c
7.0114
Å
α angle
70.37
°
β angle
53.01
°
γ angle
56.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbTl3(SeS)2
Nb
1.00 · 12.5%
Tl
3.00 · 37.5%
Se
2.00 · 25.0%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7924
eV/atom
Corrected total energy
-38.7443
eV
Raw total energy
-37.4173
eV

Electronic Structure

Indirect band gap
2.0155
eV
Direct band gap
2.0179
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3_19_spg42

Decomposition

NbTl3(SeS)2

Computed at

2024-10-28 17:15:48

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: agm019745157).

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 agm019745157
data_agm019745157
_cell_length_a     7.90809
_cell_length_b     6.70630
_cell_length_c     7.01143
_cell_angle_alpha  70.36741
_cell_angle_beta   53.00911
_cell_angle_gamma  56.62348
_cell_volume       248.01279
_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
  Nb1 Nb 0.01066 0.98934 0.98934 1.00000
  Tl1 Tl 0.96239 0.53761 0.53761 1.00000
  Tl2 Tl 0.46239 0.03761 0.03761 1.00000
  Tl3 Tl 0.52169 0.47831 0.47831 1.00000
  Se1 Se 0.35706 0.64294 0.99444 1.00000
  Se2 Se 0.00556 0.99444 0.64294 1.00000
  S1 S 0.01014 0.32988 0.98986 1.00000
  S2 S 0.67012 0.98986 0.32988 1.00000
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