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NbTlCuTcTe

Alexandria ALEX

Alex-ID: agm002059983 · Space group: Cm (#8)

Basic Information

Formula
NbTlCuTcTe
Alex-ID
agm002059983
Elements
5
Sites
5
Space group
Cm (#8)
Crystal system
monoclinic
Volume
106.65
ų
Cell a
3.2823
Å
Cell b
3.2831
Å
Cell c
10.1028
Å
α angle
81.56
°
β angle
82.07
°
γ angle
89.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbTlCuTcTe
Tl
1.00 · 20.0%
Te
1.00 · 20.0%
Tc
1.00 · 20.0%
Nb
1.00 · 20.0%
Cu
1.00 · 20.0%

Energy & Stability

Energy above hull
0.3766
eV/atom
Formation energy
0.1114
eV/atom
Corrected total energy
-29.5465
eV
Raw total energy
-29.5465
eV

Electronic Structure

Indirect band gap
0.0912
eV
Direct band gap
0.0967
eV
DOS at Fermi level
1.7027
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE_1335_spg107

Decomposition

NbTe2 Tl2Te NbTc Cu TcTe2

Computed at

2021-11-07 11:38:43

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: agm002059983).

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 agm002059983
data_agm002059983
_cell_length_a     3.28233
_cell_length_b     3.28310
_cell_length_c     10.10280
_cell_angle_alpha  81.55538
_cell_angle_beta   82.07026
_cell_angle_gamma  89.48743
_cell_volume       106.65278
_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
  Tl1 Tl 0.49431 0.21243 0.78892 1.00000
  Te1 Te 0.19812 0.90037 0.44274 1.00000
  Tc1 Tc 0.74859 0.45561 0.27789 1.00000
  Nb1 Nb 0.34872 0.06050 0.12715 1.00000
  Cu1 Cu 0.90941 0.62514 0.98628 1.00000
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