Navigation

HEAS Data Platform · Materials Science Database

KCa2TlBr8

Alexandria ALEX

Alex-ID: agm004908652 · Space group: P2/m (#10)

Basic Information

Formula
KCa2TlBr8
Alex-ID
agm004908652
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
424.78
ų
Cell a
7.0636
Å
Cell b
6.6942
Å
Cell c
8.9850
Å
α angle
89.99
°
β angle
89.99
°
γ angle
88.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCa2TlBr8
K
1.00 · 8.3%
Ca
2.00 · 16.7%
Tl
1.00 · 8.3%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0736
eV/atom
Formation energy
-1.4142
eV/atom
Corrected total energy
-37.8263
eV
Raw total energy
-37.8263
eV

Electronic Structure

Indirect band gap
1.1170
eV
Direct band gap
1.1170
eV
DOS at Fermi level
-0.0133
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

KTlBr4 CaBr2

Computed at

2023-01-01 22:25:46.214703

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: agm004908652).

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 agm004908652
data_agm004908652
_cell_length_a     7.06359
_cell_length_b     6.69415
_cell_length_c     8.98499
_cell_angle_alpha  89.99029
_cell_angle_beta   89.98810
_cell_angle_gamma  88.92402
_cell_volume       424.77776
_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 0.00000 0.00000 0.50000 1.00000
  Ca1 Ca 0.50010 0.49992 0.75371 1.00000
  Ca2 Ca 0.49990 0.50008 0.24629 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.15131 0.75369 0.21872 1.00000
  Br2 Br 0.65540 0.74583 0.99996 1.00000
  Br3 Br 0.84836 0.24610 0.21865 1.00000
  Br4 Br 0.84869 0.24631 0.78128 1.00000
  Br5 Br 0.34460 0.25417 0.00004 1.00000
  Br6 Br 0.15164 0.75390 0.78135 1.00000
  Br7 Br 0.63424 0.72443 0.49997 1.00000
  Br8 Br 0.36576 0.27557 0.50003 1.00000
Get direct link