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K2DyTlBr6

Alexandria ALEX

Alex-ID: agm017195340 · Space group: P-1 (#2)

Basic Information

Formula
K2DyTlBr6
Alex-ID
agm017195340
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
829.30
ų
Cell a
7.9713
Å
Cell b
8.8303
Å
Cell c
11.8954
Å
α angle
97.93
°
β angle
90.03
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2DyTlBr6
K
4.00 · 20.0%
Dy
2.00 · 10.0%
Tl
2.00 · 10.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-1.6384
eV/atom
Corrected total energy
-71.1903
eV
Raw total energy
-71.1903
eV

Electronic Structure

Indirect band gap
3.9075
eV
Direct band gap
3.9192
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_260_spg225

Decomposition

KDy(TlBr3)2 K3DyBr6

Computed at

2024-11-05 11:37:27.874071

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: agm017195340).

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 agm017195340
data_agm017195340
_cell_length_a     7.97135
_cell_length_b     8.83029
_cell_length_c     11.89535
_cell_angle_alpha  97.92684
_cell_angle_beta   90.02659
_cell_angle_gamma  89.97807
_cell_volume       829.30452
_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 0.25084 0.35750 0.44491 1.00000
  K2 K 0.74923 0.85432 0.94911 1.00000
  K3 K 0.25077 0.14568 0.05089 1.00000
  K4 K 0.74916 0.64250 0.55509 1.00000
  Dy1 Dy 0.75163 0.25339 0.24856 1.00000
  Dy2 Dy 0.24837 0.74661 0.75144 1.00000
  Tl1 Tl 0.25033 0.75361 0.25193 1.00000
  Tl2 Tl 0.74967 0.24639 0.74807 1.00000
  Br1 Br 0.85318 0.26779 0.47690 1.00000
  Br2 Br 0.64926 0.23479 0.02019 1.00000
  Br3 Br 0.14682 0.73221 0.52310 1.00000
  Br4 Br 0.35074 0.76521 0.97981 1.00000
  Br5 Br 0.03905 0.42221 0.20559 1.00000
  Br6 Br 0.93820 0.98251 0.19024 1.00000
  Br7 Br 0.56635 0.52440 0.30905 1.00000
  Br8 Br 0.46392 0.08379 0.29037 1.00000
  Br9 Br 0.53608 0.91621 0.70963 1.00000
  Br10 Br 0.43365 0.47560 0.69095 1.00000
  Br11 Br 0.96095 0.57779 0.79441 1.00000
  Br12 Br 0.06180 0.01749 0.80976 1.00000
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