Navigation

HEAS Data Platform · Materials Science Database

Ti4InHg

Alexandria ALEX

Alex-ID: agm070346345 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ti4InHg
Alex-ID
agm070346345
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
111.39
ų
Cell a
6.8673
Å
Cell b
6.8673
Å
Cell c
5.8379
Å
α angle
77.76
°
β angle
102.24
°
γ angle
155.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4InHg
Ti
4.00 · 66.7%
In
1.00 · 16.7%
Hg
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0255
eV/atom
Formation energy
-0.0790
eV/atom
Corrected total energy
-35.1842
eV
Raw total energy
-35.1842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7737
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1256_spg71

Decomposition

Ti2In Hg Ti3Hg

Computed at

2024-12-24 00:11:22

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: agm070346345).

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 agm070346345
data_agm070346345
_cell_length_a     6.86729
_cell_length_b     6.86729
_cell_length_c     5.83787
_cell_angle_alpha  77.75894
_cell_angle_beta   102.24106
_cell_angle_gamma  155.51463
_cell_volume       111.38792
_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 0.32503 0.67497 0.16309 1.00000
  Ti2 Ti 0.32439 0.67561 0.66158 1.00000
  Ti3 Ti 0.67497 0.32503 0.83691 1.00000
  Ti4 Ti 0.67561 0.32439 0.33842 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
Get direct link