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HEAS Data Platform · Materials Science Database

NbTlCl6

Alexandria ALEX

Alex-ID: agm003220004 · Space group: C2/c (#15)

Basic Information

Formula
NbTlCl6
Alex-ID
agm003220004
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
515.73
ų
Cell a
7.0402
Å
Cell b
7.0402
Å
Cell c
10.9360
Å
α angle
90.39
°
β angle
90.39
°
γ angle
72.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbTlCl6
Nb
2.00 · 12.5%
Tl
2.00 · 12.5%
Cl
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6587
eV/atom
Corrected total energy
-66.4581
eV
Raw total energy
-66.4581
eV

Electronic Structure

Indirect band gap
1.9525
eV
Direct band gap
1.9525
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_185_spg15

Decomposition

NbTlCl6

Computed at

2021-12-06 07:32:09.739243

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: agm003220004).

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 agm003220004
data_agm003220004
_cell_length_a     7.04017
_cell_length_b     7.04017
_cell_length_c     10.93600
_cell_angle_alpha  90.38897
_cell_angle_beta   90.38897
_cell_angle_gamma  72.08417
_cell_volume       515.72937
_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 0.50000 0.00000 0.50000 1.00000
  Nb2 Nb 0.00000 0.50000 0.00000 1.00000
  Tl1 Tl 0.01511 0.98489 0.75000 1.00000
  Tl2 Tl 0.98489 0.01511 0.25000 1.00000
  Cl1 Cl 0.41580 0.73674 0.59743 1.00000
  Cl2 Cl 0.58420 0.26326 0.40257 1.00000
  Cl3 Cl 0.26326 0.58420 0.90257 1.00000
  Cl4 Cl 0.73674 0.41580 0.09743 1.00000
  Cl5 Cl 0.53698 0.13812 0.69494 1.00000
  Cl6 Cl 0.46302 0.86188 0.30506 1.00000
  Cl7 Cl 0.86188 0.46302 0.80506 1.00000
  Cl8 Cl 0.13812 0.53698 0.19494 1.00000
  Cl9 Cl 0.80502 0.84709 0.00222 1.00000
  Cl10 Cl 0.19498 0.15291 0.99778 1.00000
  Cl11 Cl 0.15291 0.19498 0.49778 1.00000
  Cl12 Cl 0.84709 0.80502 0.50222 1.00000
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