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Zr13Ir2

Alexandria ALEX

Alex-ID: agm007797902 · Space group: P-1 (#2)

Basic Information

Formula
Zr13Ir2
Alex-ID
agm007797902
Elements
2
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
326.28
ų
Cell a
5.6970
Å
Cell b
7.7248
Å
Cell c
8.1471
Å
α angle
67.29
°
β angle
81.40
°
γ angle
83.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr13Ir2
Zr
13.00 · 86.7%
Ir
2.00 · 13.3%

Energy & Stability

Energy above hull
0.0468
eV/atom
Formation energy
-0.2310
eV/atom
Corrected total energy
-132.3134
eV
Raw total energy
-132.3134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0325
eV
DOS at Fermi level
18.4780
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B13_226_spg2

Decomposition

Zr3Ir Zr

Computed at

2024-03-19 13:10:11

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: agm007797902).

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 agm007797902
data_agm007797902
_cell_length_a     5.69705
_cell_length_b     7.72481
_cell_length_c     8.14711
_cell_angle_alpha  67.28992
_cell_angle_beta   81.39783
_cell_angle_gamma  83.15162
_cell_volume       326.28037
_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 0.25232 0.59486 0.94382 1.00000
  Zr2 Zr 0.74768 0.40514 0.05618 1.00000
  Zr3 Zr 0.00000 0.00000 0.00000 1.00000
  Zr4 Zr 0.72717 0.00574 0.36016 1.00000
  Zr5 Zr 0.27283 0.99426 0.63984 1.00000
  Zr6 Zr 0.94724 0.58884 0.28760 1.00000
  Zr7 Zr 0.05276 0.41116 0.71240 1.00000
  Zr8 Zr 0.56063 0.62397 0.58463 1.00000
  Zr9 Zr 0.43937 0.37603 0.41537 1.00000
  Zr10 Zr 0.47168 0.79692 0.15078 1.00000
  Zr11 Zr 0.52832 0.20308 0.84922 1.00000
  Zr12 Zr 0.22031 0.18068 0.21592 1.00000
  Zr13 Zr 0.77969 0.81932 0.78408 1.00000
  Ir1 Ir 0.14352 0.77660 0.45598 1.00000
  Ir2 Ir 0.85648 0.22340 0.54402 1.00000
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