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ZrTcIr2

Alexandria ALEX

Alex-ID: agm002906857 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
ZrTcIr2
Alex-ID
agm002906857
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
141.36
ų
Cell a
3.9458
Å
Cell b
3.9458
Å
Cell c
9.4987
Å
α angle
78.01
°
β angle
78.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTcIr2
Ir
4.00 · 50.0%
Tc
2.00 · 25.0%
Zr
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7876
eV/atom
Formation energy
0.1915
eV/atom
Corrected total energy
-71.7402
eV
Raw total energy
-71.7402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
6.8893
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Tc3Ir ZrIr2 ZrIr

Computed at

2023-03-27 07:23:09.765593

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: agm002906857).

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 agm002906857
data_agm002906857
_cell_length_a     3.94578
_cell_length_b     3.94578
_cell_length_c     9.49870
_cell_angle_alpha  78.01234
_cell_angle_beta   78.01234
_cell_angle_gamma  90.00000
_cell_volume       141.36330
_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
  Ir1 Ir 0.64812 0.12500 0.25000 1.00000
  Ir2 Ir 0.10188 0.62500 0.25000 1.00000
  Ir3 Ir 0.37500 0.35188 0.75000 1.00000
  Ir4 Ir 0.87500 0.89812 0.75000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.75000 0.25000 0.50000 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.25000 0.75000 0.50000 1.00000
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