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Y2(ZnIr)5

Alexandria ALEX

Alex-ID: agm005657017 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Y2(ZnIr)5
Alex-ID
agm005657017
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
205.39
ų
Cell a
4.0780
Å
Cell b
5.5515
Å
Cell c
9.0722
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2(ZnIr)5
Y
2.00 · 16.7%
Zn
5.00 · 41.7%
Ir
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0738
eV/atom
Formation energy
-0.4278
eV/atom
Corrected total energy
-68.7561
eV
Raw total energy
-68.7561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1815
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_54_spg47

Decomposition

Zn41Ir8 Zn2Ir YIr2

Computed at

2023-06-19 14:17:07.980872

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: agm005657017).

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 agm005657017
data_agm005657017
_cell_length_a     4.07805
_cell_length_b     5.55152
_cell_length_c     9.07223
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       205.38954
_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 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.00000 0.50000 0.32964 1.00000
  Zn2 Zn 0.00000 0.00000 0.82949 1.00000
  Zn3 Zn 0.00000 0.00000 0.17051 1.00000
  Zn4 Zn 0.00000 0.50000 0.67036 1.00000
  Zn5 Zn 0.50000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ir2 Ir 0.50000 0.75398 0.24840 1.00000
  Ir3 Ir 0.50000 0.24602 0.75160 1.00000
  Ir4 Ir 0.50000 0.24602 0.24840 1.00000
  Ir5 Ir 0.50000 0.75398 0.75160 1.00000
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