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Zr2TiIr2

Alexandria ALEX

Alex-ID: agm003406567 · Space group: Immm (#71)

Basic Information

Formula
Zr2TiIr2
Alex-ID
agm003406567
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
94.08
ų
Cell a
4.0773
Å
Cell b
5.6171
Å
Cell c
5.3776
Å
α angle
121.48
°
β angle
112.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2TiIr2
Zr
2.00 · 40.0%
Ti
1.00 · 20.0%
Ir
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0535
eV/atom
Formation energy
-0.7435
eV/atom
Corrected total energy
-46.4305
eV
Raw total energy
-46.4305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
5.0572
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2031_spg12

Decomposition

Zr5Ir3 Zr2TiIr3 ZrTiIr

Computed at

2022-02-19 18:44:38.614859

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: agm003406567).

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 agm003406567
data_agm003406567
_cell_length_a     4.07725
_cell_length_b     5.61715
_cell_length_c     5.37764
_cell_angle_alpha  121.48459
_cell_angle_beta   112.27754
_cell_angle_gamma  90.00000
_cell_volume       94.08151
_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 0.79729 0.29729 0.59458 1.00000
  Zr2 Zr 0.20271 0.70271 0.40542 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.73590 1.00000 1.00000
  Ir2 Ir 0.50000 0.26410 0.00000 1.00000
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