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Zn2Ir7

Alexandria ALEX

Alex-ID: agm008980397 · Space group: C2/m (#12)

Basic Information

Formula
Zn2Ir7
Alex-ID
agm008980397
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
129.75
ų
Cell a
4.7106
Å
Cell b
4.7106
Å
Cell c
8.2245
Å
α angle
73.59
°
β angle
73.59
°
γ angle
48.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Ir7
Zn
2.00 · 22.2%
Ir
7.00 · 77.8%

Energy & Stability

Energy above hull
0.0722
eV/atom
Formation energy
-0.0122
eV/atom
Corrected total energy
-64.6933
eV
Raw total energy
-64.6933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3585
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7_52_spg12

Decomposition

ZnIr Ir

Computed at

2024-03-08 20:16:39.196501

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: agm008980397).

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 agm008980397
data_agm008980397
_cell_length_a     4.71056
_cell_length_b     4.71056
_cell_length_c     8.22452
_cell_angle_alpha  73.59431
_cell_angle_beta   73.59431
_cell_angle_gamma  48.39445
_cell_volume       129.75297
_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
  Zn1 Zn 0.66537 0.66537 0.78106 1.00000
  Zn2 Zn 0.33463 0.33463 0.21894 1.00000
  Ir1 Ir 0.66597 0.66597 0.11353 1.00000
  Ir2 Ir 0.33403 0.33403 0.88647 1.00000
  Ir3 Ir 0.33512 0.33512 0.55208 1.00000
  Ir4 Ir 0.66488 0.66488 0.44792 1.00000
  Ir5 Ir 0.00000 0.00000 0.00000 1.00000
  Ir6 Ir 0.99762 0.99762 0.66668 1.00000
  Ir7 Ir 0.00238 0.00238 0.33332 1.00000
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