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TlAgClF

Alexandria ALEX

Alex-ID: agm005180489 · Space group: R3m (#160)

Basic Information

Formula
TlAgClF
Alex-ID
agm005180489
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
108.03
ų
Cell a
4.3657
Å
Cell b
4.3687
Å
Cell c
7.0110
Å
α angle
90.13
°
β angle
108.12
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlAgClF
Tl
1.00 · 25.0%
Ag
1.00 · 25.0%
Cl
1.00 · 25.0%
F
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0198
eV/atom
Formation energy
-1.3404
eV/atom
Corrected total energy
-13.2534
eV
Raw total energy
-13.2534
eV

Electronic Structure

Indirect band gap
1.7163
eV
Direct band gap
1.7163
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_122_spg160

Decomposition

TlF AgCl

Computed at

2022-07-10 12:13:21.847991

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: agm005180489).

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 agm005180489
data_agm005180489
_cell_length_a     4.36569
_cell_length_b     4.36870
_cell_length_c     7.01105
_cell_angle_alpha  90.13404
_cell_angle_beta   108.12042
_cell_angle_gamma  119.98526
_cell_volume       108.03485
_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 0.85417 0.57299 0.44620 1.00000
  Ag1 Ag 0.51386 0.40638 0.93251 1.00000
  Cl1 Cl 0.24188 0.77078 0.02417 1.00000
  F1 F 0.26799 0.28065 0.56678 1.00000
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