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TlTc(AgBr4)2

Alexandria ALEX

Alex-ID: agm004907792 · Space group: P-1 (#2)

Basic Information

Formula
TlTc(AgBr4)2
Alex-ID
agm004907792
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
394.56
ų
Cell a
6.8877
Å
Cell b
7.1732
Å
Cell c
8.6133
Å
α angle
70.71
°
β angle
91.52
°
γ angle
100.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlTc(AgBr4)2
Tl
1.00 · 8.3%
Tc
1.00 · 8.3%
Ag
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0268
eV/atom
Formation energy
-0.4110
eV/atom
Corrected total energy
-36.7502
eV
Raw total energy
-36.7502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0524
eV
DOS at Fermi level
1.6434
Total magnetisation
2.2291
μB

Additional Information

Prototype ID

ABC2D8_290_spg2

Decomposition

TlTcBr6 AgBr

Computed at

2022-12-19 07:37:26.224463

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: agm004907792).

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 agm004907792
data_agm004907792
_cell_length_a     6.88774
_cell_length_b     7.17322
_cell_length_c     8.61333
_cell_angle_alpha  70.70676
_cell_angle_beta   91.52305
_cell_angle_gamma  100.58713
_cell_volume       394.55673
_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 0.00000 0.00000 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.52090 0.31219 0.69738 1.00000
  Ag2 Ag 0.47910 0.68781 0.30262 1.00000
  Br1 Br 0.09069 0.75898 0.27216 1.00000
  Br2 Br 0.66584 0.77575 0.01764 1.00000
  Br3 Br 0.86487 0.19373 0.15384 1.00000
  Br4 Br 0.90931 0.24102 0.72784 1.00000
  Br5 Br 0.33416 0.22425 0.98236 1.00000
  Br6 Br 0.13513 0.80627 0.84616 1.00000
  Br7 Br 0.60393 0.73065 0.58325 1.00000
  Br8 Br 0.39607 0.26935 0.41675 1.00000
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