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ZrScIr

Alexandria ALEX

Alex-ID: agm005677530 · Space group: Ima2 (#46)

Basic Information

Formula
ZrScIr
Alex-ID
agm005677530
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
362.73
ų
Cell a
7.7528
Å
Cell b
8.1354
Å
Cell c
8.1354
Å
α angle
57.34
°
β angle
61.54
°
γ angle
61.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrScIr
Zr
6.00 · 33.3%
Sc
6.00 · 33.3%
Ir
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1049
eV/atom
Formation energy
-0.6528
eV/atom
Corrected total energy
-154.1947
eV
Raw total energy
-154.1947
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
16.3740
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_273_spg46

Decomposition

ZrScIr

Computed at

2023-06-18 10:57:42.436933

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: agm005677530).

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 agm005677530
data_agm005677530
_cell_length_a     7.75284
_cell_length_b     8.13544
_cell_length_c     8.13544
_cell_angle_alpha  57.33666
_cell_angle_beta   61.54388
_cell_angle_gamma  61.54388
_cell_volume       362.72893
_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 0.14218 0.02893 0.52893 1.00000
  Zr2 Zr 0.70005 0.97107 0.47107 1.00000
  Zr3 Zr 0.32932 0.76240 0.26240 1.00000
  Zr4 Zr 0.35413 0.23760 0.73760 1.00000
  Zr5 Zr 0.74888 0.45281 0.95281 1.00000
  Zr6 Zr 0.15450 0.54719 0.04719 1.00000
  Sc1 Sc 0.01083 0.00000 1.00000 1.00000
  Sc2 Sc 0.01083 0.50000 0.50000 1.00000
  Sc3 Sc 0.75994 0.38253 0.35587 1.00000
  Sc4 Sc 0.49834 0.61747 0.64413 1.00000
  Sc5 Sc 0.49834 0.14413 0.11747 1.00000
  Sc6 Sc 0.75994 0.85587 0.88253 1.00000
  Ir1 Ir 0.77118 0.23671 0.73671 1.00000
  Ir2 Ir 0.74460 0.76329 0.26329 1.00000
  Ir3 Ir 0.10594 0.19609 0.13030 1.00000
  Ir4 Ir 0.43233 0.80391 0.86970 1.00000
  Ir5 Ir 0.43233 0.36970 0.30391 1.00000
  Ir6 Ir 0.10594 0.63030 0.69609 1.00000
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