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TlCuAgBr3

Alexandria ALEX

Alex-ID: agm005023830 · Space group: P2_1/m (#11)

Basic Information

Formula
TlCuAgBr3
Alex-ID
agm005023830
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
354.12
ų
Cell a
4.1509
Å
Cell b
9.1355
Å
Cell c
9.5774
Å
α angle
102.82
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlCuAgBr3
Tl
2.00 · 16.7%
Cu
2.00 · 16.7%
Ag
2.00 · 16.7%
Br
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0311
eV/atom
Formation energy
-0.4586
eV/atom
Corrected total energy
-34.2958
eV
Raw total energy
-34.2958
eV

Electronic Structure

Indirect band gap
1.7461
eV
Direct band gap
1.7471
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_375_spg11

Decomposition

Tl2AgBr3 CuBr AgBr

Computed at

2022-07-05 17:04:08.247982

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: agm005023830).

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 agm005023830
data_agm005023830
_cell_length_a     4.15087
_cell_length_b     9.13549
_cell_length_c     9.57743
_cell_angle_alpha  102.82329
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       354.12098
_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 0.25000 0.18840 0.21702 1.00000
  Tl2 Tl 0.75000 0.81160 0.78298 1.00000
  Cu1 Cu 0.25000 0.06362 0.57490 1.00000
  Cu2 Cu 0.75000 0.93638 0.42510 1.00000
  Ag1 Ag 0.25000 0.65228 0.12644 1.00000
  Ag2 Ag 0.75000 0.34772 0.87356 1.00000
  Br1 Br 0.75000 0.88042 0.15514 1.00000
  Br2 Br 0.25000 0.11958 0.84486 1.00000
  Br3 Br 0.25000 0.79137 0.47450 1.00000
  Br4 Br 0.75000 0.20863 0.52550 1.00000
  Br5 Br 0.75000 0.45196 0.17467 1.00000
  Br6 Br 0.25000 0.54804 0.82533 1.00000
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