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Ni8Te6Br

Alexandria ALEX

Alex-ID: agm072116332 · Space group: R-3 (#148)

Basic Information

Formula
Ni8Te6Br
Alex-ID
agm072116332
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
306.62
ų
Cell a
6.8887
Å
Cell b
6.8887
Å
Cell c
6.8887
Å
α angle
100.87
°
β angle
100.87
°
γ angle
100.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni8Te6Br
Ni
8.00 · 53.3%
Te
6.00 · 40.0%
Br
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0549
eV/atom
Formation energy
-0.1481
eV/atom
Corrected total energy
-69.0159
eV
Raw total energy
-69.0158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0740
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

Ni3Te4 NiTeBr Ni3Te2

Computed at

2024-10-06 20:56:33.439596

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: agm072116332).

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 agm072116332
data_agm072116332
_cell_length_a     6.88866
_cell_length_b     6.88866
_cell_length_c     6.88866
_cell_angle_alpha  100.87486
_cell_angle_beta   100.87486
_cell_angle_gamma  100.87486
_cell_volume       306.61521
_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 0.26557 0.26557 0.26557 1.00000
  Ni2 Ni 0.73443 0.73443 0.73443 1.00000
  Ni3 Ni 0.18951 0.47708 0.59247 1.00000
  Ni4 Ni 0.59247 0.18951 0.47708 1.00000
  Ni5 Ni 0.47708 0.59247 0.18951 1.00000
  Ni6 Ni 0.81049 0.52292 0.40753 1.00000
  Ni7 Ni 0.40753 0.81049 0.52292 1.00000
  Ni8 Ni 0.52292 0.40753 0.81049 1.00000
  Te1 Te 0.57080 0.25416 0.11964 1.00000
  Te2 Te 0.11964 0.57080 0.25416 1.00000
  Te3 Te 0.25416 0.11964 0.57080 1.00000
  Te4 Te 0.42920 0.74584 0.88036 1.00000
  Te5 Te 0.88036 0.42920 0.74584 1.00000
  Te6 Te 0.74584 0.88036 0.42920 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
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