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Na2Te(BrO)6

Alexandria ALEX

Alex-ID: agm005255699 · Space group: C2 (#5)

Basic Information

Formula
Na2Te(BrO)6
Alex-ID
agm005255699
Elements
4
Sites
15
Space group
C2 (#5)
Crystal system
monoclinic
Volume
466.07
ų
Cell a
9.1220
Å
Cell b
9.1220
Å
Cell c
7.3812
Å
α angle
66.27
°
β angle
66.27
°
γ angle
58.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Te(BrO)6
Na
2.00 · 13.3%
Te
1.00 · 6.7%
Br
6.00 · 40.0%
O
6.00 · 40.0%

Energy & Stability

Energy above hull
0.2365
eV/atom
Formation energy
-0.6932
eV/atom
Corrected total energy
-55.9638
eV
Raw total energy
-51.7501
eV

Electronic Structure

Indirect band gap
0.8276
eV
Direct band gap
0.8276
eV
DOS at Fermi level
-0.2028
Total magnetisation
4.0226
μB

Additional Information

Prototype ID

AB2C6D6_25_spg5

Decomposition

Na2TeO4 Na2Te2O7 NaBrO3 Br

Computed at

2023-05-07 02:58:25.466330

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: agm005255699).

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 agm005255699
data_agm005255699
_cell_length_a     9.12197
_cell_length_b     9.12197
_cell_length_c     7.38123
_cell_angle_alpha  66.27414
_cell_angle_beta   66.27414
_cell_angle_gamma  58.82323
_cell_volume       466.07466
_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
  Na1 Na 0.71611 0.28389 0.50000 1.00000
  Na2 Na 0.46601 0.53399 0.00000 1.00000
  Te1 Te 0.00115 0.99885 0.00000 1.00000
  Br1 Br 0.88207 0.37055 0.75330 1.00000
  Br2 Br 0.32481 0.91364 0.74922 1.00000
  Br3 Br 0.08636 0.67519 0.25078 1.00000
  Br4 Br 0.62945 0.11793 0.24670 1.00000
  Br5 Br 0.07531 0.12810 0.20836 1.00000
  Br6 Br 0.87190 0.92469 0.79164 1.00000
  O1 O 0.19434 0.47322 0.74120 1.00000
  O2 O 0.33803 0.41914 0.77525 1.00000
  O3 O 0.58086 0.66197 0.22475 1.00000
  O4 O 0.52678 0.80566 0.25880 1.00000
  O5 O 0.67340 0.43069 0.71805 1.00000
  O6 O 0.56931 0.32660 0.28195 1.00000
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