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ZrSc3Ir4

Alexandria ALEX

Alex-ID: agm047782234 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
ZrSc3Ir4
Alex-ID
agm047782234
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
137.08
ų
Cell a
3.1649
Å
Cell b
3.1649
Å
Cell c
13.6854
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrSc3Ir4
Zr
1.00 · 12.5%
Sc
3.00 · 37.5%
Ir
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0226
eV/atom
Formation energy
-0.9608
eV/atom
Corrected total energy
-70.6731
eV
Raw total energy
-70.6731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7953
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_38_spg123

Decomposition

ZrSc5Ir6 ZrIr

Computed at

2025-07-01 10:33:37

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: agm047782234).

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 agm047782234
data_agm047782234
_cell_length_a     3.16486
_cell_length_b     3.16486
_cell_length_c     13.68539
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       137.07784
_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 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.50000 0.50000 0.25522 1.00000
  Sc2 Sc 0.50000 0.50000 0.50000 1.00000
  Sc3 Sc 0.50000 0.50000 0.74478 1.00000
  Ir1 Ir 0.00000 0.00000 0.87038 1.00000
  Ir2 Ir 0.00000 0.00000 0.12962 1.00000
  Ir3 Ir 0.00000 0.00000 0.37702 1.00000
  Ir4 Ir 0.00000 0.00000 0.62298 1.00000
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