Navigation

HEAS Data Platform · Materials Science Database

Ti8Hg6C

Alexandria ALEX

Alex-ID: agm072807985 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ti8Hg6C
Alex-ID
agm072807985
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
269.65
ų
Cell a
6.7479
Å
Cell b
6.7479
Å
Cell c
6.7479
Å
α angle
71.89
°
β angle
71.89
°
γ angle
71.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti8Hg6C
Ti
8.00 · 53.3%
Hg
6.00 · 40.0%
C
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0858
eV/atom
Formation energy
-0.1128
eV/atom
Corrected total energy
-76.2411
eV
Raw total energy
-76.2411
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
12.6859
Total magnetisation
-0.0017
μB

Additional Information

Prototype ID

AB6C8_179_spg148

Decomposition

Ti3HgC Ti3Hg Hg

Computed at

2024-10-05 14:05:45.580120

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: agm072807985).

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 agm072807985
data_agm072807985
_cell_length_a     6.74793
_cell_length_b     6.74793
_cell_length_c     6.74793
_cell_angle_alpha  71.88689
_cell_angle_beta   71.88689
_cell_angle_gamma  71.88689
_cell_volume       269.64695
_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 0.25083 0.25083 0.25083 1.00000
  Ti2 Ti 0.74917 0.74917 0.74917 1.00000
  Ti3 Ti 0.90625 0.05304 0.31526 1.00000
  Ti4 Ti 0.31526 0.90625 0.05304 1.00000
  Ti5 Ti 0.05304 0.31526 0.90625 1.00000
  Ti6 Ti 0.09375 0.94696 0.68474 1.00000
  Ti7 Ti 0.68474 0.09375 0.94696 1.00000
  Ti8 Ti 0.94696 0.68474 0.09375 1.00000
  Hg1 Hg 0.16476 0.61956 0.44968 1.00000
  Hg2 Hg 0.44968 0.16476 0.61956 1.00000
  Hg3 Hg 0.61956 0.44968 0.16476 1.00000
  Hg4 Hg 0.83524 0.38044 0.55032 1.00000
  Hg5 Hg 0.55032 0.83524 0.38044 1.00000
  Hg6 Hg 0.38044 0.55032 0.83524 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
Get direct link