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TlVPbBr6

Alexandria ALEX

Alex-ID: agm061815110 · Space group: P-31c (#163)

Basic Information

Formula
TlVPbBr6
Alex-ID
agm061815110
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
652.10
ų
Cell a
7.4011
Å
Cell b
7.4011
Å
Cell c
13.7463
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlVPbBr6
Tl
2.00 · 11.1%
V
2.00 · 11.1%
Pb
2.00 · 11.1%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
-0.8648
eV/atom
Corrected total energy
-66.0274
eV
Raw total energy
-66.0274
eV

Electronic Structure

Indirect band gap
0.0258
eV
Direct band gap
0.0536
eV
DOS at Fermi level
17.0792
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD6_32_spg182

Decomposition

VBr3 Tl2Pb3Br8 Tl2PbBr4

Computed at

2025-01-01 10:52:41

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: agm061815110).

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 agm061815110
data_agm061815110
_cell_length_a     7.40114
_cell_length_b     7.40114
_cell_length_c     13.74635
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       652.10102
_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 0.00000 1.00000
  Tl2 Tl 0.00000 0.00000 0.50000 1.00000
  V1 V 0.66667 0.33333 0.25000 1.00000
  V2 V 0.33333 0.66667 0.75000 1.00000
  Pb1 Pb 0.33333 0.66667 0.25000 1.00000
  Pb2 Pb 0.66667 0.33333 0.75000 1.00000
  Br1 Br 0.65574 0.60819 0.14010 1.00000
  Br2 Br 0.95245 0.34426 0.14010 1.00000
  Br3 Br 0.34426 0.95245 0.64010 1.00000
  Br4 Br 0.04755 0.65574 0.85990 1.00000
  Br5 Br 0.39181 0.34426 0.35990 1.00000
  Br6 Br 0.95245 0.60819 0.35990 1.00000
  Br7 Br 0.60819 0.95245 0.85990 1.00000
  Br8 Br 0.65574 0.04755 0.35990 1.00000
  Br9 Br 0.04755 0.39181 0.64010 1.00000
  Br10 Br 0.39181 0.04755 0.14010 1.00000
  Br11 Br 0.60819 0.65574 0.64010 1.00000
  Br12 Br 0.34426 0.39181 0.85990 1.00000
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