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Y2ZnGe2Ir5

Alexandria ALEX

Alex-ID: agm005129728 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Y2ZnGe2Ir5
Alex-ID
agm005129728
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
340.01
ų
Cell a
3.6023
Å
Cell b
9.7153
Å
Cell c
9.7153
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2ZnGe2Ir5
Y
4.00 · 20.0%
Zn
2.00 · 10.0%
Ge
4.00 · 20.0%
Ir
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1137
eV/atom
Formation energy
-0.5711
eV/atom
Corrected total energy
-146.9105
eV
Raw total energy
-146.9105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4414
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

Y4Ge9Ir13 ZnIr Y4Ge6Ir7 YIr2

Computed at

2022-07-15 06:53:07.433743

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: agm005129728).

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 agm005129728
data_agm005129728
_cell_length_a     3.60231
_cell_length_b     9.71526
_cell_length_c     9.71526
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       340.00864
_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
  Y1 Y 0.00000 0.67335 0.17335 1.00000
  Y2 Y 0.00000 0.32665 0.82665 1.00000
  Y3 Y 0.00000 0.17335 0.32665 1.00000
  Y4 Y 0.00000 0.82665 0.67335 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  Ge1 Ge 0.00000 0.12701 0.62701 1.00000
  Ge2 Ge 0.00000 0.87299 0.37299 1.00000
  Ge3 Ge 0.00000 0.62701 0.87299 1.00000
  Ge4 Ge 0.00000 0.37299 0.12701 1.00000
  Ir1 Ir 0.50000 0.20443 0.06446 1.00000
  Ir2 Ir 0.50000 0.79557 0.93554 1.00000
  Ir3 Ir 0.50000 0.06446 0.79557 1.00000
  Ir4 Ir 0.50000 0.70443 0.43554 1.00000
  Ir5 Ir 0.50000 0.93554 0.20443 1.00000
  Ir6 Ir 0.50000 0.29557 0.56446 1.00000
  Ir7 Ir 0.50000 0.56446 0.70443 1.00000
  Ir8 Ir 0.50000 0.43554 0.29557 1.00000
  Ir9 Ir 0.50000 0.50000 0.00000 1.00000
  Ir10 Ir 0.50000 0.00000 0.50000 1.00000
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