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Zr3Si4Ir7

Alexandria ALEX

Alex-ID: agm008644375 · Space group: C2/m (#12)

Basic Information

Formula
Zr3Si4Ir7
Alex-ID
agm008644375
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
218.71
ų
Cell a
7.6421
Å
Cell b
7.6421
Å
Cell c
9.0295
Å
α angle
57.57
°
β angle
57.57
°
γ angle
29.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Si4Ir7
Zr
3.00 · 21.4%
Si
4.00 · 28.6%
Ir
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9605
eV/atom
Corrected total energy
-122.8107
eV
Raw total energy
-122.8107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2191
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_18_spg12

Decomposition

Zr3Si4Ir7

Computed at

2024-04-24 01:57:39.417167

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: agm008644375).

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 agm008644375
data_agm008644375
_cell_length_a     7.64207
_cell_length_b     7.64207
_cell_length_c     9.02946
_cell_angle_alpha  57.56926
_cell_angle_beta   57.56926
_cell_angle_gamma  29.90808
_cell_volume       218.70666
_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 0.32672 0.32672 0.66856 1.00000
  Zr2 Zr 0.67328 0.67328 0.33144 1.00000
  Zr3 Zr 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.66720 0.66720 0.72769 1.00000
  Si2 Si 0.33280 0.33280 0.27231 1.00000
  Si3 Si 0.88714 0.88714 0.83487 1.00000
  Si4 Si 0.11286 0.11286 0.16513 1.00000
  Ir1 Ir 0.30584 0.30584 0.04023 1.00000
  Ir2 Ir 0.49239 0.49239 0.28062 1.00000
  Ir3 Ir 0.83582 0.83582 0.42907 1.00000
  Ir4 Ir 0.69416 0.69416 0.95977 1.00000
  Ir5 Ir 0.16418 0.16418 0.57093 1.00000
  Ir6 Ir 0.00000 0.00000 0.50000 1.00000
  Ir7 Ir 0.50761 0.50761 0.71938 1.00000
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