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Ti6AlHg2

Alexandria ALEX

Alex-ID: agm005754357 · Space group: Immm (#71)

Basic Information

Formula
Ti6AlHg2
Alex-ID
agm005754357
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
159.65
ų
Cell a
3.1045
Å
Cell b
7.3516
Å
Cell c
10.1221
Å
α angle
46.57
°
β angle
107.88
°
γ angle
102.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6AlHg2
Ti
6.00 · 66.7%
Al
1.00 · 11.1%
Hg
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0526
eV/atom
Formation energy
-0.1100
eV/atom
Corrected total energy
-52.8271
eV
Raw total energy
-52.8271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8655
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1456_spg71

Decomposition

Ti3Al Hg Ti3Hg

Computed at

2023-07-12 08:10:10.653678

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: agm005754357).

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 agm005754357
data_agm005754357
_cell_length_a     3.10448
_cell_length_b     7.35162
_cell_length_c     10.12209
_cell_angle_alpha  46.56622
_cell_angle_beta   107.88037
_cell_angle_gamma  102.19869
_cell_volume       159.65401
_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 0.50158 0.79980 0.85119 1.00000
  Ti2 Ti 0.49842 0.20021 0.14880 1.00000
  Ti3 Ti 0.15046 0.86307 0.46895 1.00000
  Ti4 Ti 0.15185 0.13907 0.83217 1.00000
  Ti5 Ti 0.84816 0.86092 0.16785 1.00000
  Ti6 Ti 0.84953 0.13692 0.53104 1.00000
  Al1 Al 0.50000 0.49999 0.50000 1.00000
  Hg1 Hg 0.19511 0.49719 0.19665 1.00000
  Hg2 Hg 0.80490 0.50282 0.80334 1.00000
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