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Ti2Zn3Ag

Alexandria ALEX

Alex-ID: agm020165166 · Space group: Pmm2 (#25)

Basic Information

Formula
Ti2Zn3Ag
Alex-ID
agm020165166
Elements
3
Sites
6
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
94.93
ų
Cell a
2.8123
Å
Cell b
4.4029
Å
Cell c
7.6670
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Zn3Ag
Ti
2.00 · 33.3%
Zn
3.00 · 50.0%
Ag
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0703
eV/atom
Formation energy
-0.0850
eV/atom
Corrected total energy
-22.9855
eV
Raw total energy
-22.9855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
5.5845
Total magnetisation
0.3374
μB

Additional Information

Prototype ID

AB2C3_209_spg8

Decomposition

TiZn2 TiZn Ag

Computed at

2025-04-13 17:51:48

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: agm020165166).

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 agm020165166
data_agm020165166
_cell_length_a     2.81225
_cell_length_b     4.40295
_cell_length_c     7.66702
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       94.93455
_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 0.00000 0.50000 0.99371 1.00000
  Ti2 Ti 0.00000 0.00000 0.50790 1.00000
  Zn1 Zn 0.50000 0.00000 0.83249 1.00000
  Zn2 Zn 0.50000 0.00000 0.15899 1.00000
  Zn3 Zn 0.50000 0.50000 0.67295 1.00000
  Ag1 Ag 0.50000 0.50000 0.33395 1.00000
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