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ZnCr4Ir5

Alexandria ALEX

Alex-ID: agm006117635 · Space group: P4/mmm (#123)

Basic Information

Formula
ZnCr4Ir5
Alex-ID
agm006117635
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
133.87
ų
Cell a
2.7035
Å
Cell b
2.7035
Å
Cell c
18.3166
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCr4Ir5
Zn
1.00 · 10.0%
Cr
4.00 · 40.0%
Ir
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0324
eV/atom
Formation energy
-0.2045
eV/atom
Corrected total energy
-86.1214
eV
Raw total energy
-86.1214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8315
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_148_spg123

Decomposition

Zn2Ir CrIr3 CrIr

Computed at

2023-10-10 22:49:55

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: agm006117635).

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 agm006117635
data_agm006117635
_cell_length_a     2.70348
_cell_length_b     2.70348
_cell_length_c     18.31656
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       133.87208
_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
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.00000 0.00000 0.19950 1.00000
  Cr2 Cr 0.00000 0.00000 0.40007 1.00000
  Cr3 Cr 0.00000 0.00000 0.59993 1.00000
  Cr4 Cr 0.00000 0.00000 0.80050 1.00000
  Ir1 Ir 0.50000 0.50000 0.10742 1.00000
  Ir2 Ir 0.50000 0.50000 0.30217 1.00000
  Ir3 Ir 0.50000 0.50000 0.50000 1.00000
  Ir4 Ir 0.50000 0.50000 0.69783 1.00000
  Ir5 Ir 0.50000 0.50000 0.89258 1.00000
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