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Ti2Zn3Hg

Alexandria ALEX

Alex-ID: agm014346767 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Ti2Zn3Hg
Alex-ID
agm014346767
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
197.97
ų
Cell a
4.0853
Å
Cell b
5.7765
Å
Cell c
8.3892
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Zn3Hg
Ti
4.00 · 33.3%
Zn
6.00 · 50.0%
Hg
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1120
eV/atom
Formation energy
-0.0433
eV/atom
Corrected total energy
-40.4903
eV
Raw total energy
-40.4903
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
9.6124
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3_912_spg51

Decomposition

TiZn2 TiZn Hg

Computed at

2025-04-14 14:04:22

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: agm014346767).

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 agm014346767
data_agm014346767
_cell_length_a     4.08533
_cell_length_b     5.77647
_cell_length_c     8.38921
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       197.97499
_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 0.63653 0.66051 1.00000
  Ti2 Ti 0.50000 0.13653 0.33949 1.00000
  Ti3 Ti 0.00000 0.36023 0.81490 1.00000
  Ti4 Ti 0.00000 0.86023 0.18510 1.00000
  Zn1 Zn 0.00000 0.41589 0.48784 1.00000
  Zn2 Zn 0.00000 0.91589 0.51216 1.00000
  Zn3 Zn 0.50000 0.64145 0.34070 1.00000
  Zn4 Zn 0.50000 0.14145 0.65930 1.00000
  Zn5 Zn 0.00000 0.35273 0.17584 1.00000
  Zn6 Zn 0.00000 0.85273 0.82416 1.00000
  Hg1 Hg 0.50000 0.59212 0.00814 1.00000
  Hg2 Hg 0.50000 0.09212 0.99186 1.00000
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