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K2TlReBr8

Alexandria ALEX

Alex-ID: agm004891663 · Space group: P2/m (#10)

Basic Information

Formula
K2TlReBr8
Alex-ID
agm004891663
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
455.92
ų
Cell a
7.4095
Å
Cell b
6.7903
Å
Cell c
9.0715
Å
α angle
89.72
°
β angle
90.18
°
γ angle
92.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2TlReBr8
K
2.00 · 16.7%
Tl
1.00 · 8.3%
Re
1.00 · 8.3%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0815
eV/atom
Formation energy
-0.8037
eV/atom
Corrected total energy
-40.0464
eV
Raw total energy
-40.0464
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0209
eV
DOS at Fermi level
3.9334
Total magnetisation
2.1769
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

TlBr2 K2ReBr6

Computed at

2023-01-08 21:54:44.116239

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: agm004891663).

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 agm004891663
data_agm004891663
_cell_length_a     7.40947
_cell_length_b     6.79031
_cell_length_c     9.07148
_cell_angle_alpha  89.71910
_cell_angle_beta   90.18266
_cell_angle_gamma  92.64541
_cell_volume       455.91588
_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
  K1 K 0.50067 0.49403 0.76254 1.00000
  K2 K 0.49933 0.50597 0.23746 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.10676 0.77420 0.20048 1.00000
  Br2 Br 0.69582 0.81487 0.99614 1.00000
  Br3 Br 0.88762 0.22202 0.19838 1.00000
  Br4 Br 0.89324 0.22580 0.79952 1.00000
  Br5 Br 0.30418 0.18513 0.00386 1.00000
  Br6 Br 0.11238 0.77798 0.80162 1.00000
  Br7 Br 0.67393 0.74928 0.50197 1.00000
  Br8 Br 0.32607 0.25072 0.49803 1.00000
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