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Tl5(NF2)2

Alexandria ALEX

Alex-ID: agm005676691 · Space group: P-1 (#2)

Basic Information

Formula
Tl5(NF2)2
Alex-ID
agm005676691
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
287.89
ų
Cell a
3.9126
Å
Cell b
6.0696
Å
Cell c
12.9719
Å
α angle
94.05
°
β angle
100.05
°
γ angle
106.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5(NF2)2
Tl
5.00 · 45.5%
N
2.00 · 18.2%
F
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0846
eV/atom
Formation energy
-1.4202
eV/atom
Corrected total energy
-49.0408
eV
Raw total energy
-49.0408
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0449
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_981_spg2

Decomposition

TlNF Tl TlF

Computed at

2023-06-22 13:55:14.828876

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: agm005676691).

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 agm005676691
data_agm005676691
_cell_length_a     3.91258
_cell_length_b     6.06958
_cell_length_c     12.97191
_cell_angle_alpha  94.04619
_cell_angle_beta   100.04735
_cell_angle_gamma  106.85675
_cell_volume       287.88694
_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 0.71620 0.54642 0.86906 1.00000
  Tl2 Tl 0.28380 0.45358 0.13094 1.00000
  Tl3 Tl 0.85453 0.02086 0.69679 1.00000
  Tl4 Tl 0.50000 0.00000 0.00000 1.00000
  Tl5 Tl 0.14547 0.97914 0.30321 1.00000
  N1 N 0.94600 0.40347 0.49414 1.00000
  N2 N 0.05400 0.59653 0.50586 1.00000
  F1 F 0.47907 0.29310 0.70024 1.00000
  F2 F 0.97363 0.80097 0.11201 1.00000
  F3 F 0.52093 0.70690 0.29976 1.00000
  F4 F 0.02637 0.19903 0.88799 1.00000
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