Navigation

HEAS Data Platform · Materials Science Database

Nb(HgBr3)2

Alexandria ALEX

Alex-ID: agm005594929 · Space group: R3 (#146)

Basic Information

Formula
Nb(HgBr3)2
Alex-ID
agm005594929
Elements
3
Sites
9
Space group
R3 (#146)
Crystal system
trigonal
Volume
350.15
ų
Cell a
7.8203
Å
Cell b
7.8203
Å
Cell c
8.0058
Å
α angle
60.76
°
β angle
60.76
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb(HgBr3)2
Nb
1.00 · 11.1%
Hg
2.00 · 22.2%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0494
eV/atom
Formation energy
-0.6044
eV/atom
Corrected total energy
-26.2685
eV
Raw total energy
-26.2685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0514
eV
DOS at Fermi level
4.0062
Total magnetisation
0.5480
μB

Additional Information

Prototype ID

AB2C6_1893_spg146

Decomposition

HgBr NbBr4

Computed at

2023-07-06 12:21:14.561272

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: agm005594929).

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 agm005594929
data_agm005594929
_cell_length_a     7.82034
_cell_length_b     7.82035
_cell_length_c     8.00576
_cell_angle_alpha  60.76316
_cell_angle_beta   60.76319
_cell_angle_gamma  60.00004
_cell_volume       350.14985
_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 0.66030 0.66030 0.01909 1.00000
  Hg1 Hg 0.31952 0.31951 0.04146 1.00000
  Hg2 Hg 0.45772 0.45772 0.62685 1.00000
  Br1 Br 0.43724 0.40633 0.27758 1.00000
  Br2 Br 0.40633 0.87885 0.27758 1.00000
  Br3 Br 0.87885 0.43724 0.27758 1.00000
  Br4 Br 0.41116 0.86668 0.82564 1.00000
  Br5 Br 0.86668 0.89652 0.82564 1.00000
  Br6 Br 0.89652 0.41116 0.82564 1.00000
Get direct link