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NbTl2(ClF2)2

Alexandria ALEX

Alex-ID: agm004565733 · Space group: C2/m (#12)

Basic Information

Formula
NbTl2(ClF2)2
Alex-ID
agm004565733
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
206.58
ų
Cell a
5.3327
Å
Cell b
6.9294
Å
Cell c
6.9294
Å
α angle
53.94
°
β angle
93.28
°
γ angle
93.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbTl2(ClF2)2
Nb
1.00 · 11.1%
Tl
2.00 · 22.2%
Cl
2.00 · 22.2%
F
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0646
eV/atom
Formation energy
-2.3869
eV/atom
Corrected total energy
-44.4739
eV
Raw total energy
-44.4739
eV

Electronic Structure

Indirect band gap
0.0657
eV
Direct band gap
0.1644
eV
DOS at Fermi level
3.2227
Total magnetisation
1.0009
μB

Additional Information

Prototype ID

AB2C2D4_261_spg12

Decomposition

NbTlF6 Nb2F5 Nb3Tl2Cl9 TlCl

Computed at

2022-06-19 13:54:37.981854

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: agm004565733).

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 agm004565733
data_agm004565733
_cell_length_a     5.33270
_cell_length_b     6.92935
_cell_length_c     6.92935
_cell_angle_alpha  53.94396
_cell_angle_beta   93.28423
_cell_angle_gamma  93.28423
_cell_volume       206.57685
_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 0.00000 1.00000
  Tl1 Tl 0.14741 0.64393 0.64393 1.00000
  Tl2 Tl 0.85259 0.35607 0.35607 1.00000
  Cl1 Cl 0.33859 0.18466 0.18466 1.00000
  Cl2 Cl 0.66141 0.81534 0.81534 1.00000
  F1 F 0.26379 0.72093 0.19124 1.00000
  F2 F 0.73621 0.80876 0.27907 1.00000
  F3 F 0.73621 0.27907 0.80876 1.00000
  F4 F 0.26379 0.19124 0.72093 1.00000
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