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YZn(H4Ir)2

Alexandria ALEX

Alex-ID: agm004875677 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
YZn(H4Ir)2
Alex-ID
agm004875677
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
100.47
ų
Cell a
4.2735
Å
Cell b
4.6214
Å
Cell c
6.4003
Å
α angle
65.61
°
β angle
70.50
°
γ angle
62.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YZn(H4Ir)2
Y
1.00 · 8.3%
Zn
1.00 · 8.3%
H
8.00 · 66.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1813
eV/atom
Formation energy
-0.2601
eV/atom
Corrected total energy
-54.5027
eV
Raw total energy
-54.5027
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9899
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_328_spg12

Decomposition

ZnIr Zn2H5Ir YH6Ir Ir

Computed at

2023-01-01 22:27:28.603029

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: agm004875677).

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 agm004875677
data_agm004875677
_cell_length_a     4.27353
_cell_length_b     4.62144
_cell_length_c     6.40027
_cell_angle_alpha  65.60950
_cell_angle_beta   70.49707
_cell_angle_gamma  62.46057
_cell_volume       100.46730
_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 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.91757 0.50162 0.66324 1.00000
  H2 H 0.71391 0.44717 0.12502 1.00000
  H3 H 0.08243 0.49838 0.33676 1.00000
  H4 H 0.28610 0.55283 0.87498 1.00000
  H5 H 0.59191 0.01923 0.31959 1.00000
  H6 H 0.40809 0.98077 0.68041 1.00000
  H7 H 0.06927 0.01923 0.31959 1.00000
  H8 H 0.93073 0.98077 0.68041 1.00000
  Ir1 Ir 0.29209 0.26982 0.14599 1.00000
  Ir2 Ir 0.70791 0.73018 0.85401 1.00000
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