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Ti2AlHg2

Alexandria ALEX

Alex-ID: agm002956660 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ti2AlHg2
Alex-ID
agm002956660
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
193.10
ų
Cell a
6.9784
Å
Cell b
6.9784
Å
Cell c
3.9652
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2AlHg2
Al
2.00 · 20.0%
Hg
4.00 · 40.0%
Ti
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3359
eV/atom
Formation energy
0.1434
eV/atom
Corrected total energy
-39.0806
eV
Raw total energy
-39.0806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.5617
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

TiAl Ti3Al Hg

Computed at

2017-06-27 19:30:36

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: agm002956660).

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 agm002956660
data_agm002956660
_cell_length_a     6.97844
_cell_length_b     6.97844
_cell_length_c     3.96518
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       193.09846
_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
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.35853 0.85853 0.00000 1.00000
  Hg2 Hg 0.85853 0.64147 0.00000 1.00000
  Hg3 Hg 0.64147 0.14147 0.00000 1.00000
  Hg4 Hg 0.14147 0.35853 0.00000 1.00000
  Ti1 Ti 0.16399 0.66399 0.50000 1.00000
  Ti2 Ti 0.66399 0.83601 0.50000 1.00000
  Ti3 Ti 0.83601 0.33601 0.50000 1.00000
  Ti4 Ti 0.33601 0.16399 0.50000 1.00000
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