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TiHgI3

Alexandria ALEX

Alex-ID: agm005752786 · Space group: P-1 (#2)

Basic Information

Formula
TiHgI3
Alex-ID
agm005752786
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
438.07
ų
Cell a
7.0001
Å
Cell b
7.0923
Å
Cell c
11.0356
Å
α angle
72.24
°
β angle
70.29
°
γ angle
59.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiHgI3
Ti
2.00 · 20.0%
Hg
2.00 · 20.0%
I
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0584
eV/atom
Formation energy
-0.5688
eV/atom
Corrected total energy
-31.5003
eV
Raw total energy
-31.5003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
6.5875
Total magnetisation
2.0002
μB

Additional Information

Prototype ID

ABC3_1691_spg148

Decomposition

Hg TiI3

Computed at

2023-07-08 05:29:33.727342

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: agm005752786).

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 agm005752786
data_agm005752786
_cell_length_a     7.00009
_cell_length_b     7.09226
_cell_length_c     11.03560
_cell_angle_alpha  72.23911
_cell_angle_beta   70.29153
_cell_angle_gamma  59.44122
_cell_volume       438.07375
_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 0.19006 0.15505 0.49985 1.00000
  Ti2 Ti 0.80995 0.84491 0.50018 1.00000
  Hg1 Hg 0.30036 0.29675 0.99595 1.00000
  Hg2 Hg 0.69958 0.70330 0.00410 1.00000
  I1 I 0.08996 0.45605 0.65371 1.00000
  I2 I 0.79053 0.10733 0.65302 1.00000
  I3 I 0.56657 0.19243 0.32703 1.00000
  I4 I 0.20947 0.89266 0.34700 1.00000
  I5 I 0.91003 0.54393 0.34632 1.00000
  I6 I 0.43344 0.80754 0.67301 1.00000
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