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LiTl2CuBr4

Alexandria ALEX

Alex-ID: agm004768630 · Space group: Pmn2_1 (#31)

Basic Information

Formula
LiTl2CuBr4
Alex-ID
agm004768630
Elements
4
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
550.82
ų
Cell a
6.7989
Å
Cell b
9.4132
Å
Cell c
8.6066
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTl2CuBr4
Li
2.00 · 12.5%
Tl
4.00 · 25.0%
Cu
2.00 · 12.5%
Br
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0631
eV/atom
Formation energy
-0.8219
eV/atom
Corrected total energy
-48.1464
eV
Raw total energy
-48.1464
eV

Electronic Structure

Indirect band gap
1.6677
eV
Direct band gap
1.6856
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3072
μB

Additional Information

Prototype ID

ABC2D4_5_spg31

Decomposition

TlBr LiBr CuBr

Computed at

2022-07-16 23:44:02.391767

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: agm004768630).

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 agm004768630
data_agm004768630
_cell_length_a     6.79894
_cell_length_b     9.41323
_cell_length_c     8.60655
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       550.81941
_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
  Li1 Li 0.00157 0.13265 0.50000 1.00000
  Li2 Li 0.50157 0.86735 0.00000 1.00000
  Tl1 Tl 0.45257 0.33414 0.26224 1.00000
  Tl2 Tl 0.45257 0.33414 0.73776 1.00000
  Tl3 Tl 0.95257 0.66586 0.76224 1.00000
  Tl4 Tl 0.95257 0.66586 0.23776 1.00000
  Cu1 Cu 0.50274 0.84059 0.50000 1.00000
  Cu2 Cu 0.00274 0.15941 0.00000 1.00000
  Br1 Br 0.36747 0.11980 0.00000 1.00000
  Br2 Br 0.86747 0.88020 0.50000 1.00000
  Br3 Br 0.37317 0.08988 0.50000 1.00000
  Br4 Br 0.87317 0.91012 0.00000 1.00000
  Br5 Br 0.42492 0.72101 0.74879 1.00000
  Br6 Br 0.92492 0.27899 0.24879 1.00000
  Br7 Br 0.92492 0.27899 0.75121 1.00000
  Br8 Br 0.42492 0.72101 0.25121 1.00000
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