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KDyTeBr2O3

Alexandria ALEX

Alex-ID: agm010867342 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
KDyTeBr2O3
Alex-ID
agm010867342
Elements
5
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
419.78
ų
Cell a
6.7757
Å
Cell b
7.1241
Å
Cell c
9.2222
Å
α angle
98.10
°
β angle
107.73
°
γ angle
87.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KDyTeBr2O3
K
2.00 · 12.5%
Dy
2.00 · 12.5%
Te
2.00 · 12.5%
Br
4.00 · 25.0%
O
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0206
eV/atom
Formation energy
-2.2168
eV/atom
Corrected total energy
-89.6049
eV
Raw total energy
-85.3912
eV

Electronic Structure

Indirect band gap
3.4073
eV
Direct band gap
3.4186
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E3_12_spg2

Decomposition

Dy7Te4Br3O17 K2TeBr6 K2Dy3Te4(BrO4)3 KBr

Computed at

2024-12-20 02:07:15

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: agm010867342).

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 agm010867342
data_agm010867342
_cell_length_a     6.77574
_cell_length_b     7.12412
_cell_length_c     9.22218
_cell_angle_alpha  98.09763
_cell_angle_beta   107.73471
_cell_angle_gamma  87.57279
_cell_volume       419.78226
_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 0.73578 0.71172 0.63072 1.00000
  K2 K 0.26422 0.28828 0.36928 1.00000
  Dy1 Dy 0.63284 0.25079 0.02493 1.00000
  Dy2 Dy 0.36716 0.74921 0.97507 1.00000
  Te1 Te 0.89282 0.74696 0.10084 1.00000
  Te2 Te 0.10718 0.25304 0.89916 1.00000
  Br1 Br 0.75519 0.33127 0.35130 1.00000
  Br2 Br 0.24481 0.66873 0.64870 1.00000
  Br3 Br 0.40776 0.82718 0.29536 1.00000
  Br4 Br 0.59224 0.17282 0.70464 1.00000
  O1 O 0.67555 0.56689 0.00676 1.00000
  O2 O 0.32445 0.43311 0.99324 1.00000
  O3 O 0.68871 0.93585 0.04104 1.00000
  O4 O 0.31129 0.06415 0.95896 1.00000
  O5 O 0.98530 0.26474 0.05790 1.00000
  O6 O 0.01470 0.73526 0.94210 1.00000
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