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NiTeBr

Alexandria ALEX

Alex-ID: agm005607422 · Space group: Pmmn (#59)

Basic Information

Formula
NiTeBr
Alex-ID
agm005607422
Elements
3
Sites
6
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
156.87
ų
Cell a
3.6085
Å
Cell b
5.3865
Å
Cell c
8.0704
Å
α angle
90.00
°
β angle
89.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiTeBr
Ni
2.00 · 33.3%
Te
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0129
eV/atom
Formation energy
-0.2948
eV/atom
Corrected total energy
-22.9658
eV
Raw total energy
-22.9658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2731
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_121_spg59

Decomposition

NiTeBr

Computed at

2023-06-17 22:15:10.791531

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: agm005607422).

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 agm005607422
data_agm005607422
_cell_length_a     3.60848
_cell_length_b     5.38649
_cell_length_c     8.07042
_cell_angle_alpha  90.00000
_cell_angle_beta   89.96986
_cell_angle_gamma  90.00000
_cell_volume       156.86517
_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 0.75017 0.75000 0.86711 1.00000
  Ni2 Ni 0.24983 0.25000 0.13289 1.00000
  Te1 Te 0.75010 0.25000 0.91276 1.00000
  Te2 Te 0.24990 0.75000 0.08724 1.00000
  Br1 Br 0.74960 0.25000 0.33681 1.00000
  Br2 Br 0.25040 0.75000 0.66319 1.00000
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