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ZrAg2Ir

Alexandria ALEX

Alex-ID: agm002906207 · Space group: I-42d (#122)

Basic Information

Formula
ZrAg2Ir
Alex-ID
agm002906207
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
153.01
ų
Cell a
3.8356
Å
Cell b
3.8356
Å
Cell c
10.7483
Å
α angle
79.72
°
β angle
79.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrAg2Ir
Ir
2.00 · 25.0%
Zr
2.00 · 25.0%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.4511
eV/atom
Formation energy
0.0292
eV/atom
Corrected total energy
-45.9898
eV
Raw total energy
-45.9898
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6991
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Ag ZrIr

Computed at

2016-01-13 07:43:58

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: agm002906207).

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 agm002906207
data_agm002906207
_cell_length_a     3.83561
_cell_length_b     3.83561
_cell_length_c     10.74827
_cell_angle_alpha  79.72173
_cell_angle_beta   79.72173
_cell_angle_gamma  90.00000
_cell_volume       153.01039
_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 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 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
  Ag1 Ag 0.63528 0.12500 0.25000 1.00000
  Ag2 Ag 0.11472 0.62500 0.25000 1.00000
  Ag3 Ag 0.37500 0.36472 0.75000 1.00000
  Ag4 Ag 0.87500 0.88528 0.75000 1.00000
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