Zn5Te4(BrO6)2

Alexandria ALEX

Alex-ID: agm009604449 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

Zn5Te4(BrO6)2

Alex-ID

agm009604449

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

798.61

Å³

Cell a

5.2982

Cell b

11.3745

Cell c

13.9426

α angle

92.78

β angle

100.99

γ angle

103.40

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Zn5Te4(BrO6)2

10.00 · 21.7%

8.00 · 17.4%

4.00 · 8.7%

24.00 · 52.2%

Energy & Stability

Energy above hull

0.0227

eV/atom

Formation energy

-1.5139

eV/atom

Corrected total energy

-233.2414

Raw total energy

-216.3865

Electronic Structure

Indirect band gap

3.3517

Direct band gap

3.4164

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B4C5D12_5_spg15

Decomposition

Zn2Te3O8 Zn2TeBr2O3 ZnO

Computed at

2025-03-13 05:51:12

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: agm009604449).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm009604449
data_agm009604449
_cell_length_a     5.29815
_cell_length_b     11.37447
_cell_length_c     13.94258
_cell_angle_alpha  92.77596
_cell_angle_beta   100.98795
_cell_angle_gamma  103.39550
_cell_volume       798.60726
_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
  Zn1 Zn 0.86215 0.21140 0.02028 1.00000
  Zn2 Zn 0.15702 0.30085 0.47256 1.00000
  Zn3 Zn 0.94967 0.22165 0.24337 1.00000
  Zn4 Zn 0.11709 0.79889 0.97317 1.00000
  Zn5 Zn 0.31073 0.08667 0.11917 1.00000
  Zn6 Zn 0.66505 0.91328 0.88114 1.00000
  Zn7 Zn 0.62981 0.41420 0.38048 1.00000
  Zn8 Zn 0.39640 0.58843 0.61938 1.00000
  Zn9 Zn 0.86891 0.71192 0.52089 1.00000
  Zn10 Zn 0.01601 0.72430 0.74415 1.00000
  Te1 Te 0.51073 0.11192 0.38093 1.00000
  Te2 Te 0.48315 0.61082 0.88069 1.00000
  Te3 Te 0.49762 0.38636 0.12122 1.00000
  Te4 Te 0.71146 0.90091 0.13690 1.00000
  Te5 Te 0.20441 0.59732 0.36629 1.00000
  Te6 Te 0.82862 0.40283 0.63630 1.00000
  Te7 Te 0.50873 0.88791 0.62187 1.00000
  Te8 Te 0.25752 0.09529 0.86614 1.00000
  Br1 Br 0.00647 0.86687 0.40498 1.00000
  Br2 Br 0.22458 0.64217 0.09199 1.00000
  Br3 Br 0.76054 0.36475 0.90360 1.00000
  Br4 Br 0.01294 0.14450 0.59199 1.00000
  O1 O 0.79350 0.84532 0.01806 1.00000
  O2 O 0.67763 0.46236 0.24464 1.00000
  O3 O 0.38769 0.93194 0.07097 1.00000
  O4 O 0.82161 0.68730 0.85683 1.00000
  O5 O 0.05208 0.93376 0.86688 1.00000
  O6 O 0.90910 0.57309 0.42916 1.00000
  O7 O 0.59094 0.07137 0.93022 1.00000
  O8 O 0.77704 0.25726 0.36362 1.00000
  O9 O 0.63193 0.23852 0.13158 1.00000
  O10 O 0.46061 0.66119 0.48433 1.00000
  O11 O 0.79512 0.81100 0.64513 1.00000
  O12 O 0.22552 0.18903 0.35636 1.00000
  O13 O 0.52822 0.96329 0.74563 1.00000
  O14 O 0.30689 0.53887 0.75473 1.00000
  O15 O 0.93440 0.06456 0.14528 1.00000
  O16 O 0.18123 0.15874 0.98393 1.00000
  O17 O 0.11648 0.43413 0.57011 1.00000
  O18 O 0.15793 0.30944 0.14448 1.00000
  O19 O 0.23802 0.74012 0.63224 1.00000
  O20 O 0.34547 0.75666 0.86386 1.00000
  O21 O 0.57190 0.34691 0.51753 1.00000
  O22 O 0.77722 0.56666 0.64455 1.00000
  O23 O 0.24998 0.43600 0.36714 1.00000
  O24 O 0.48989 0.03926 0.25524 1.00000

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