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ZrTcIr

Alexandria ALEX

Alex-ID: agm002034423 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
ZrTcIr
Alex-ID
agm002034423
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
201.82
ų
Cell a
4.7365
Å
Cell b
2.9982
Å
Cell c
14.4493
Å
α angle
90.00
°
β angle
100.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTcIr
Ir
4.00 · 33.3%
Tc
4.00 · 33.3%
Zr
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3104
eV/atom
Formation energy
-0.2744
eV/atom
Corrected total energy
-114.3927
eV
Raw total energy
-114.3927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
11.1079
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6654_spg12

Decomposition

Zr2TcIr Tc3Ir ZrIr

Computed at

2021-11-19 23:59:49

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: agm002034423).

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 agm002034423
data_agm002034423
_cell_length_a     4.73652
_cell_length_b     2.99816
_cell_length_c     14.44930
_cell_angle_alpha  90.00000
_cell_angle_beta   100.40033
_cell_angle_gamma  90.00000
_cell_volume       201.82119
_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 0.37090 0.00000 0.12056 1.00000
  Ir2 Ir 0.37090 0.50000 0.62056 1.00000
  Ir3 Ir 0.79053 0.00000 0.29831 1.00000
  Ir4 Ir 0.79053 0.50000 0.79831 1.00000
  Tc1 Tc 0.22402 0.00000 0.46542 1.00000
  Tc2 Tc 0.22402 0.50000 0.96542 1.00000
  Tc3 Tc 0.30297 0.00000 0.80333 1.00000
  Tc4 Tc 0.30297 0.50000 0.30333 1.00000
  Zr1 Zr 0.88585 0.00000 0.64921 1.00000
  Zr2 Zr 0.88585 0.50000 0.14921 1.00000
  Zr3 Zr 0.72733 0.00000 0.95491 1.00000
  Zr4 Zr 0.72733 0.50000 0.45491 1.00000
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