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ZrSc(H3Ir)2

Alexandria ALEX

Alex-ID: agm007720108 · Space group: C2/c (#15)

Basic Information

Formula
ZrSc(H3Ir)2
Alex-ID
agm007720108
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
184.93
ų
Cell a
5.6748
Å
Cell b
5.6748
Å
Cell c
6.2256
Å
α angle
78.08
°
β angle
78.08
°
γ angle
102.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrSc(H3Ir)2
Zr
2.00 · 10.0%
Sc
2.00 · 10.0%
H
12.00 · 60.0%
Ir
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1085
eV/atom
Formation energy
-0.4872
eV/atom
Corrected total energy
-113.8241
eV
Raw total energy
-113.8241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
5.3592
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_420_spg15

Decomposition

ScH6Ir ScH3Ir ZrH2 ZrIr3

Computed at

2024-03-05 19:23:48.878638

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: agm007720108).

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 agm007720108
data_agm007720108
_cell_length_a     5.67484
_cell_length_b     5.67484
_cell_length_c     6.22563
_cell_angle_alpha  78.07661
_cell_angle_beta   78.07661
_cell_angle_gamma  102.32925
_cell_volume       184.92927
_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 0.41134 0.58866 0.75000 1.00000
  Zr2 Zr 0.58866 0.41134 0.25000 1.00000
  Sc1 Sc 0.85817 0.14183 0.75000 1.00000
  Sc2 Sc 0.14183 0.85817 0.25000 1.00000
  H1 H 0.45367 0.92409 0.87896 1.00000
  H2 H 0.07591 0.54633 0.62104 1.00000
  H3 H 0.54633 0.07591 0.12104 1.00000
  H4 H 0.92409 0.45367 0.37896 1.00000
  H5 H 0.18821 0.19849 0.95241 1.00000
  H6 H 0.80151 0.81179 0.54759 1.00000
  H7 H 0.81179 0.80151 0.04759 1.00000
  H8 H 0.19849 0.18821 0.45241 1.00000
  H9 H 0.58457 0.33369 0.60249 1.00000
  H10 H 0.66631 0.41543 0.89751 1.00000
  H11 H 0.41543 0.66631 0.39751 1.00000
  H12 H 0.33369 0.58457 0.10249 1.00000
  Ir1 Ir 0.07525 0.33541 0.17502 1.00000
  Ir2 Ir 0.66459 0.92475 0.32498 1.00000
  Ir3 Ir 0.92475 0.66459 0.82498 1.00000
  Ir4 Ir 0.33541 0.07525 0.67502 1.00000
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