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ZrSc4Ir5

Alexandria ALEX

Alex-ID: agm060892913 · Space group: C2/m (#12)

Basic Information

Formula
ZrSc4Ir5
Alex-ID
agm060892913
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.59
ų
Cell a
7.4680
Å
Cell b
7.4680
Å
Cell c
5.6359
Å
α angle
72.51
°
β angle
107.49
°
γ angle
144.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrSc4Ir5
Zr
1.00 · 10.0%
Sc
4.00 · 40.0%
Ir
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-0.9848
eV/atom
Corrected total energy
-88.0272
eV
Raw total energy
-88.0272
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2324
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_70_spg2

Decomposition

ZrSc5Ir6 ZrIr

Computed at

2025-01-21 21:02:51

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: agm060892913).

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 agm060892913
data_agm060892913
_cell_length_a     7.46799
_cell_length_b     7.46799
_cell_length_c     5.63587
_cell_angle_alpha  72.51022
_cell_angle_beta   107.48978
_cell_angle_gamma  144.88350
_cell_volume       171.59036
_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 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.20149 0.79851 0.30006 1.00000
  Sc2 Sc 0.39834 0.60166 0.09339 1.00000
  Sc3 Sc 0.60166 0.39834 0.90661 1.00000
  Sc4 Sc 0.79851 0.20149 0.69994 1.00000
  Ir1 Ir 0.19905 0.80095 0.79814 1.00000
  Ir2 Ir 0.40085 0.59915 0.59924 1.00000
  Ir3 Ir 0.59915 0.40085 0.40076 1.00000
  Ir4 Ir 0.80095 0.19905 0.20186 1.00000
  Ir5 Ir 0.00000 0.00000 0.00000 1.00000
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