Navigation

HEAS Data Platform · Materials Science Database

ZrTi2Zn9

Alexandria ALEX

Alex-ID: agm047396509 · Space group: P4/mmm (#123)

Basic Information

Formula
ZrTi2Zn9
Alex-ID
agm047396509
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
188.24
ų
Cell a
4.0725
Å
Cell b
4.0725
Å
Cell c
11.3495
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTi2Zn9
Zr
1.00 · 8.3%
Ti
2.00 · 16.7%
Zn
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
-0.2046
eV/atom
Corrected total energy
-38.2966
eV
Raw total energy
-38.2966
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9314
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_10_spg123

Decomposition

TiZn3 ZrZn3

Computed at

2024-12-30 05:06:53

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: agm047396509).

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 agm047396509
data_agm047396509
_cell_length_a     4.07252
_cell_length_b     4.07252
_cell_length_c     11.34945
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       188.23586
_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
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.00000 0.00000 0.33884 1.00000
  Ti2 Ti 0.00000 0.00000 0.66116 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.50000 0.50000 0.33800 1.00000
  Zn3 Zn 0.50000 0.50000 0.66200 1.00000
  Zn4 Zn 0.50000 0.00000 0.17669 1.00000
  Zn5 Zn 0.50000 0.00000 0.50000 1.00000
  Zn6 Zn 0.50000 0.00000 0.82331 1.00000
  Zn7 Zn 0.00000 0.50000 0.17669 1.00000
  Zn8 Zn 0.00000 0.50000 0.50000 1.00000
  Zn9 Zn 0.00000 0.50000 0.82331 1.00000
Get direct link