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NbBrCl2

Alexandria ALEX

Alex-ID: agm005709087 · Space group: Cmmm (#65)

Basic Information

Formula
NbBrCl2
Alex-ID
agm005709087
Elements
3
Sites
4
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
127.86
ų
Cell a
3.3050
Å
Cell b
5.1553
Å
Cell c
7.6831
Å
α angle
88.88
°
β angle
77.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbBrCl2
Nb
1.00 · 25.0%
Br
1.00 · 25.0%
Cl
2.00 · 50.0%

Energy & Stability

Energy above hull
0.2130
eV/atom
Formation energy
-1.2373
eV/atom
Corrected total energy
-19.1995
eV
Raw total energy
-19.1995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
2.8342
Total magnetisation
0.0030
μB

Additional Information

Prototype ID

ABC2_9051_spg65

Decomposition

Nb3BrCl7 Nb(BrCl)2 Nb3Br8

Computed at

2023-07-11 21:26:32.059422

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: agm005709087).

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 agm005709087
data_agm005709087
_cell_length_a     3.30504
_cell_length_b     5.15526
_cell_length_c     7.68314
_cell_angle_alpha  88.88247
_cell_angle_beta   77.66206
_cell_angle_gamma  90.00002
_cell_volume       127.85906
_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
  Nb1 Nb 0.00005 0.00001 1.00000 1.00000
  Br1 Br 0.99988 0.50001 0.99998 1.00000
  Cl1 Cl 0.37572 0.99274 0.25030 1.00000
  Cl2 Cl 0.62436 0.00726 0.74970 1.00000
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