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Ti2ZnIr3

Alexandria ALEX

Alex-ID: agm033941289 · Space group: Cmmm (#65)

Basic Information

Formula
Ti2ZnIr3
Alex-ID
agm033941289
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
88.34
ų
Cell a
6.5918
Å
Cell b
6.5918
Å
Cell c
3.3834
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2ZnIr3
Ti
2.00 · 33.3%
Zn
1.00 · 16.7%
Ir
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0236
eV/atom
Formation energy
-0.7216
eV/atom
Corrected total energy
-47.9805
eV
Raw total energy
-47.9805
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8119
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_921_spg65

Decomposition

TiZnIr2 TiIr

Computed at

2025-04-14 14:01:20

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: agm033941289).

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 agm033941289
data_agm033941289
_cell_length_a     6.59185
_cell_length_b     6.59185
_cell_length_c     3.38340
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.06642
_cell_volume       88.34088
_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 0.16139 0.83861 0.50000 1.00000
  Ti2 Ti 0.83861 0.16139 0.50000 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.66975 0.33025 0.00000 1.00000
  Ir3 Ir 0.33025 0.66975 0.00000 1.00000
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