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Zr4CoIr

Alexandria ALEX

Alex-ID: agm003746027 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Zr4CoIr
Alex-ID
agm003746027
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
257.92
ų
Cell a
6.3794
Å
Cell b
6.4051
Å
Cell c
6.3166
Å
α angle
90.00
°
β angle
92.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4CoIr
Zr
8.00 · 66.7%
Co
2.00 · 16.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2644
eV/atom
Formation energy
-0.2220
eV/atom
Corrected total energy
-103.0188
eV
Raw total energy
-103.0188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
16.0702
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC4_1180_spg14

Decomposition

Zr4CoIr

Computed at

2022-04-18 10:06:17.346865

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: agm003746027).

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 agm003746027
data_agm003746027
_cell_length_a     6.37935
_cell_length_b     6.40513
_cell_length_c     6.31663
_cell_angle_alpha  90.00000
_cell_angle_beta   92.15191
_cell_angle_gamma  90.00000
_cell_volume       257.91932
_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 0.84568 0.66687 0.17992 1.00000
  Zr2 Zr 0.65432 0.16687 0.82008 1.00000
  Zr3 Zr 0.31599 0.32423 0.33361 1.00000
  Zr4 Zr 0.18401 0.82423 0.66639 1.00000
  Zr5 Zr 0.15432 0.33313 0.82008 1.00000
  Zr6 Zr 0.34568 0.83313 0.17992 1.00000
  Zr7 Zr 0.68401 0.67577 0.66639 1.00000
  Zr8 Zr 0.81599 0.17577 0.33361 1.00000
  Co1 Co 0.50000 0.00000 0.50000 1.00000
  Co2 Co 0.00000 0.50000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.50000 0.50000 0.00000 1.00000
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