Ni5Te4(BrO6)2

Alexandria ALEX

Alex-ID: agm005233334 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Ni5Te4(BrO6)2

Alex-ID

agm005233334

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

736.58

Å³

Cell a

10.6048

Cell b

10.6048

Cell c

16.4261

α angle

56.49

β angle

56.49

γ angle

29.04

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ni5Te4(BrO6)2

10.00 · 21.7%

8.00 · 17.4%

4.00 · 8.7%

24.00 · 52.2%

Energy & Stability

Energy above hull

0.0215

eV/atom

Formation energy

-1.1533

eV/atom

Corrected total energy

-261.7106

Raw total energy

-223.2156

Electronic Structure

Indirect band gap

2.8267

Direct band gap

2.8552

DOS at Fermi level

0.0000

Total magnetisation

20.0124

μB

Additional Information

Prototype ID

A2B4C5D12_5_spg15

Decomposition

Ni2Te3O8 NiBr2 Ni3TeO6 Ni

Computed at

2023-03-29 23:36:35.326018

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: agm005233334).

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 agm005233334
data_agm005233334
_cell_length_a     10.60478
_cell_length_b     10.60478
_cell_length_c     16.42611
_cell_angle_alpha  56.49460
_cell_angle_beta   56.49460
_cell_angle_gamma  29.03716
_cell_volume       736.57835
_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
  Ni1 Ni 0.22741 0.79090 0.37841 1.00000
  Ni2 Ni 0.79090 0.22741 0.87841 1.00000
  Ni3 Ni 0.69876 0.12935 0.47110 1.00000
  Ni4 Ni 0.87065 0.30124 0.02890 1.00000
  Ni5 Ni 0.20910 0.77259 0.12159 1.00000
  Ni6 Ni 0.12935 0.69876 0.97110 1.00000
  Ni7 Ni 0.30124 0.87065 0.52890 1.00000
  Ni8 Ni 0.77259 0.20910 0.62159 1.00000
  Ni9 Ni 0.24377 0.75623 0.75000 1.00000
  Ni10 Ni 0.75623 0.24377 0.25000 1.00000
  Te1 Te 0.80212 0.43973 0.36368 1.00000
  Te2 Te 0.14335 0.57065 0.37948 1.00000
  Te3 Te 0.85665 0.42935 0.62052 1.00000
  Te4 Te 0.57065 0.14335 0.87948 1.00000
  Te5 Te 0.42935 0.85665 0.12052 1.00000
  Te6 Te 0.19788 0.56027 0.63632 1.00000
  Te7 Te 0.43973 0.80212 0.86368 1.00000
  Te8 Te 0.56027 0.19788 0.13632 1.00000
  Br1 Br 0.91993 0.55410 0.90155 1.00000
  Br2 Br 0.44590 0.08007 0.59845 1.00000
  Br3 Br 0.08007 0.44590 0.09845 1.00000
  Br4 Br 0.55410 0.91993 0.40155 1.00000
  O1 O 0.05296 0.76289 0.51830 1.00000
  O2 O 0.76289 0.05296 0.01830 1.00000
  O3 O 0.68942 0.44743 0.93103 1.00000
  O4 O 0.93315 0.91735 0.35479 1.00000
  O5 O 0.44870 0.77497 0.25028 1.00000
  O6 O 0.22503 0.55130 0.24972 1.00000
  O7 O 0.91735 0.93315 0.85479 1.00000
  O8 O 0.94704 0.23711 0.48170 1.00000
  O9 O 0.23711 0.94704 0.98170 1.00000
  O10 O 0.43203 0.44314 0.86876 1.00000
  O11 O 0.44743 0.68942 0.43103 1.00000
  O12 O 0.87245 0.20506 0.35682 1.00000
  O13 O 0.08265 0.06685 0.14521 1.00000
  O14 O 0.44314 0.43203 0.36876 1.00000
  O15 O 0.56797 0.55686 0.13124 1.00000
  O16 O 0.20506 0.87245 0.85682 1.00000
  O17 O 0.12755 0.79494 0.64318 1.00000
  O18 O 0.77497 0.44870 0.75028 1.00000
  O19 O 0.79494 0.12755 0.14318 1.00000
  O20 O 0.55686 0.56797 0.63124 1.00000
  O21 O 0.55257 0.31058 0.56897 1.00000
  O22 O 0.55130 0.22503 0.74972 1.00000
  O23 O 0.31058 0.55257 0.06897 1.00000
  O24 O 0.06685 0.08265 0.64521 1.00000

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