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NbTl3(TeSe)2

Alexandria ALEX

Alex-ID: agm019854440 · Space group: Fmm2 (#42)

Basic Information

Formula
NbTl3(TeSe)2
Alex-ID
agm019854440
Elements
4
Sites
8
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
279.69
ų
Cell a
8.2145
Å
Cell b
7.2874
Å
Cell c
6.9905
Å
α angle
70.21
°
β angle
56.59
°
γ angle
53.20
°

Composition

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

Energy & Stability

Energy above hull
0.0288
eV/atom
Formation energy
-0.4609
eV/atom
Corrected total energy
-34.1202
eV
Raw total energy
-34.1202
eV

Electronic Structure

Indirect band gap
1.4482
eV
Direct band gap
1.4639
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3_19_spg42

Decomposition

Tl2Te Tl2Te3 NbSe2

Computed at

2024-10-28 15:44:02

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: agm019854440).

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 agm019854440
data_agm019854440
_cell_length_a     8.21451
_cell_length_b     7.28743
_cell_length_c     6.99053
_cell_angle_alpha  70.20999
_cell_angle_beta   56.58945
_cell_angle_gamma  53.20056
_cell_volume       279.68773
_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 0.99257 0.00743 0.00743 1.00000
  Tl1 Tl 0.04070 0.45930 0.45930 1.00000
  Tl2 Tl 0.54070 0.95930 0.95930 1.00000
  Tl3 Tl 0.47156 0.52844 0.52844 1.00000
  Te1 Te 0.63073 0.00295 0.36927 1.00000
  Te2 Te 0.99705 0.36927 0.00295 1.00000
  Se1 Se 0.99033 0.00967 0.66363 1.00000
  Se2 Se 0.33637 0.66363 0.00967 1.00000
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