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NbSbBr2

Alexandria ALEX

Alex-ID: agm002803702 · Space group: I-42d (#122)

Basic Information

Formula
NbSbBr2
Alex-ID
agm002803702
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
242.51
ų
Cell a
9.4254
Å
Cell b
9.4254
Å
Cell c
7.2021
Å
α angle
49.13
°
β angle
49.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbSbBr2
Sb
2.00 · 25.0%
Nb
2.00 · 25.0%
Br
4.00 · 50.0%

Energy & Stability

Energy above hull
0.6542
eV/atom
Formation energy
-0.0250
eV/atom
Corrected total energy
-35.2755
eV
Raw total energy
-35.2755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
10.8120
Total magnetisation
0.7601
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

Nb3Br8 NbSb2 Sb

Computed at

2016-03-07 02:07:13

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: agm002803702).

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 agm002803702
data_agm002803702
_cell_length_a     9.42545
_cell_length_b     9.42545
_cell_length_c     7.20215
_cell_angle_alpha  49.12964
_cell_angle_beta   49.12964
_cell_angle_gamma  90.00000
_cell_volume       242.50639
_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
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.75000 0.25000 0.50000 1.00000
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  Nb2 Nb 0.25000 0.75000 0.50000 1.00000
  Br1 Br 0.49011 0.12500 0.25000 1.00000
  Br2 Br 0.25989 0.62500 0.25000 1.00000
  Br3 Br 0.37500 0.50989 0.75000 1.00000
  Br4 Br 0.87500 0.74011 0.75000 1.00000
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