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Zr4CoIr

Alexandria ALEX

Alex-ID: agm069688737 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
Zr4CoIr
Alex-ID
agm069688737
Elements
3
Sites
24
Space group
F-43m (#216)
Crystal system
cubic
Volume
463.17
ų
Cell a
8.6846
Å
Cell b
8.6846
Å
Cell c
8.6846
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4CoIr
Zr
16.00 · 66.7%
Co
4.00 · 16.7%
Ir
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4864
eV/atom
Corrected total energy
-212.3833
eV
Raw total energy
-212.3833
eV

Electronic Structure

Indirect band gap
0.1040
eV
Direct band gap
0.1552
eV
DOS at Fermi level
13.7331
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_183_spg216

Decomposition

Zr4CoIr

Computed at

2024-11-01 17:22:46.394184

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: agm069688737).

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 agm069688737
data_agm069688737
_cell_length_a     8.68461
_cell_length_b     8.68461
_cell_length_c     8.68461
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       463.16531
_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 0.60416 0.18753 0.60416 1.00000
  Zr2 Zr 0.18753 0.60416 0.60416 1.00000
  Zr3 Zr 0.60416 0.60416 0.18753 1.00000
  Zr4 Zr 0.60416 0.60416 0.60416 1.00000
  Zr5 Zr 0.81365 0.18635 0.81365 1.00000
  Zr6 Zr 0.18635 0.81365 0.18635 1.00000
  Zr7 Zr 0.81365 0.18635 0.18635 1.00000
  Zr8 Zr 0.18635 0.81365 0.81365 1.00000
  Zr9 Zr 0.18635 0.18635 0.81365 1.00000
  Zr10 Zr 0.81365 0.81365 0.18635 1.00000
  Zr11 Zr 0.44654 0.05346 0.44654 1.00000
  Zr12 Zr 0.05346 0.44654 0.05346 1.00000
  Zr13 Zr 0.44654 0.05346 0.05346 1.00000
  Zr14 Zr 0.05346 0.44654 0.44654 1.00000
  Zr15 Zr 0.05346 0.05346 0.44654 1.00000
  Zr16 Zr 0.44654 0.44654 0.05346 1.00000
  Co1 Co 0.39202 0.82393 0.39202 1.00000
  Co2 Co 0.82393 0.39202 0.39202 1.00000
  Co3 Co 0.39202 0.39202 0.82393 1.00000
  Co4 Co 0.39202 0.39202 0.39202 1.00000
  Ir1 Ir 0.83308 0.50076 0.83308 1.00000
  Ir2 Ir 0.50076 0.83308 0.83308 1.00000
  Ir3 Ir 0.83308 0.83308 0.50076 1.00000
  Ir4 Ir 0.83308 0.83308 0.83308 1.00000
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