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KEr(TlBr3)2

Alexandria ALEX

Alex-ID: agm017384629 · Space group: R3 (#146)

Basic Information

Formula
KEr(TlBr3)2
Alex-ID
agm017384629
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
395.21
ų
Cell a
8.3727
Å
Cell b
8.3727
Å
Cell c
8.3727
Å
α angle
57.92
°
β angle
57.92
°
γ angle
57.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KEr(TlBr3)2
K
1.00 · 10.0%
Er
1.00 · 10.0%
Tl
2.00 · 20.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-1.4593
eV/atom
Corrected total energy
-35.0282
eV
Raw total energy
-35.0282
eV

Electronic Structure

Indirect band gap
4.0520
eV
Direct band gap
4.1467
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_231_spg2

Decomposition

KEr(TlBr3)2

Computed at

2024-10-16 05:10:07.066147

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: agm017384629).

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 agm017384629
data_agm017384629
_cell_length_a     8.37266
_cell_length_b     8.37266
_cell_length_c     8.37266
_cell_angle_alpha  57.91947
_cell_angle_beta   57.91947
_cell_angle_gamma  57.91947
_cell_volume       395.21040
_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 0.18377 0.18377 0.18377 1.00000
  Er1 Er 0.67671 0.67671 0.67671 1.00000
  Tl1 Tl 0.47073 0.47073 0.47073 1.00000
  Tl2 Tl 0.97830 0.97830 0.97830 1.00000
  Br1 Br 0.43840 0.80218 0.00745 1.00000
  Br2 Br 0.80218 0.00745 0.43840 1.00000
  Br3 Br 0.00745 0.43840 0.80218 1.00000
  Br4 Br 0.56519 0.33607 0.87946 1.00000
  Br5 Br 0.33607 0.87946 0.56519 1.00000
  Br6 Br 0.87946 0.56519 0.33607 1.00000
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