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Ti2Zn9

Alexandria ALEX

Alex-ID: agm078522697 · Space group: R-3m (#166)

Basic Information

Formula
Ti2Zn9
Alex-ID
agm078522697
Elements
2
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
176.42
ų
Cell a
7.4041
Å
Cell b
7.4041
Å
Cell c
7.4041
Å
α angle
43.78
°
β angle
43.78
°
γ angle
43.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Zn9
Ti
2.00 · 18.2%
Zn
9.00 · 81.8%

Energy & Stability

Energy above hull
0.0479
eV/atom
Formation energy
-0.0934
eV/atom
Corrected total energy
-28.3211
eV
Raw total energy
-28.3211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7586
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A2B9_88_spg166

Decomposition

Ti3Zn22 TiZn3

Computed at

2025-01-10 09:17:28

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: agm078522697).

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 agm078522697
data_agm078522697
_cell_length_a     7.40409
_cell_length_b     7.40409
_cell_length_c     7.40409
_cell_angle_alpha  43.78310
_cell_angle_beta   43.78310
_cell_angle_gamma  43.78310
_cell_volume       176.42466
_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 0.28490 0.28490 0.28490 1.00000
  Ti2 Ti 0.71510 0.71510 0.71510 1.00000
  Zn1 Zn 0.22835 0.72608 0.22835 1.00000
  Zn2 Zn 0.77165 0.27392 0.77165 1.00000
  Zn3 Zn 0.72608 0.22835 0.22835 1.00000
  Zn4 Zn 0.27392 0.77165 0.77165 1.00000
  Zn5 Zn 0.22835 0.22835 0.72608 1.00000
  Zn6 Zn 0.77165 0.77165 0.27392 1.00000
  Zn7 Zn 0.00000 0.50000 0.00000 1.00000
  Zn8 Zn 0.50000 0.00000 0.00000 1.00000
  Zn9 Zn 0.00000 0.00000 0.50000 1.00000
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