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Ti12Zn3Hg

Alexandria ALEX

Alex-ID: agm005869746 · Space group: P4/mmm (#123)

Basic Information

Formula
Ti12Zn3Hg
Alex-ID
agm005869746
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
264.82
ų
Cell a
4.0457
Å
Cell b
4.0457
Å
Cell c
16.1794
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti12Zn3Hg
Ti
12.00 · 75.0%
Zn
3.00 · 18.8%
Hg
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0263
eV/atom
Formation energy
-0.0825
eV/atom
Corrected total energy
-100.2549
eV
Raw total energy
-100.2549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.0835
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C12_5_spg123

Decomposition

Ti3Zn Ti3Hg

Computed at

2023-07-24 01:29:26.226061

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: agm005869746).

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 agm005869746
data_agm005869746
_cell_length_a     4.04572
_cell_length_b     4.04572
_cell_length_c     16.17936
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       264.82139
_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 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.50000 0.50000 0.25354 1.00000
  Ti3 Ti 0.50000 0.50000 0.50000 1.00000
  Ti4 Ti 0.50000 0.50000 0.74646 1.00000
  Ti5 Ti 0.50000 0.00000 0.13179 1.00000
  Ti6 Ti 0.50000 0.00000 0.37685 1.00000
  Ti7 Ti 0.50000 0.00000 0.62315 1.00000
  Ti8 Ti 0.50000 0.00000 0.86821 1.00000
  Ti9 Ti 0.00000 0.50000 0.13179 1.00000
  Ti10 Ti 0.00000 0.50000 0.37685 1.00000
  Ti11 Ti 0.00000 0.50000 0.62315 1.00000
  Ti12 Ti 0.00000 0.50000 0.86821 1.00000
  Zn1 Zn 0.00000 0.00000 0.25366 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  Zn3 Zn 0.00000 0.00000 0.74634 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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