Navigation

HEAS Data Platform · Materials Science Database

Ti8Nb6Hg

Alexandria ALEX

Alex-ID: agm072220176 · Space group: R-3 (#148)

Basic Information

Formula
Ti8Nb6Hg
Alex-ID
agm072220176
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
276.08
ų
Cell a
7.2319
Å
Cell b
7.2319
Å
Cell c
7.2319
Å
α angle
61.44
°
β angle
61.44
°
γ angle
61.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti8Nb6Hg
Ti
8.00 · 53.3%
Nb
6.00 · 40.0%
Hg
1.00 · 6.7%

Energy & Stability

Energy above hull
0.2398
eV/atom
Formation energy
0.2083
eV/atom
Corrected total energy
-120.8143
eV
Raw total energy
-120.8142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.8075
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB6C8_76_spg148

Decomposition

TiNb7 Ti Ti3Hg

Computed at

2024-10-08 09:46:32.903880

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: agm072220176).

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 agm072220176
data_agm072220176
_cell_length_a     7.23186
_cell_length_b     7.23186
_cell_length_c     7.23186
_cell_angle_alpha  61.43744
_cell_angle_beta   61.43744
_cell_angle_gamma  61.43744
_cell_volume       276.07923
_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
  Ti1 Ti 0.75146 0.75146 0.75146 1.00000
  Ti2 Ti 0.24854 0.24854 0.24854 1.00000
  Ti3 Ti 0.12690 0.61830 0.87618 1.00000
  Ti4 Ti 0.61830 0.87618 0.12690 1.00000
  Ti5 Ti 0.87618 0.12690 0.61830 1.00000
  Ti6 Ti 0.87310 0.38170 0.12382 1.00000
  Ti7 Ti 0.38170 0.12382 0.87310 1.00000
  Ti8 Ti 0.12382 0.87310 0.38170 1.00000
  Nb1 Nb 0.86500 0.61013 0.38472 1.00000
  Nb2 Nb 0.61013 0.38472 0.86500 1.00000
  Nb3 Nb 0.38472 0.86500 0.61013 1.00000
  Nb4 Nb 0.13500 0.38987 0.61528 1.00000
  Nb5 Nb 0.38987 0.61528 0.13500 1.00000
  Nb6 Nb 0.61528 0.13500 0.38987 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
Get direct link