Navigation

HEAS Data Platform · Materials Science Database

Zn2Co5Ir2

Alexandria ALEX

Alex-ID: agm009125124 · Space group: C2/m (#12)

Basic Information

Formula
Zn2Co5Ir2
Alex-ID
agm009125124
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
112.15
ų
Cell a
4.8991
Å
Cell b
4.8991
Å
Cell c
6.2920
Å
α angle
77.85
°
β angle
77.85
°
γ angle
49.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Co5Ir2
Zn
2.00 · 22.2%
Co
5.00 · 55.6%
Ir
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1642
eV/atom
Formation energy
0.0798
eV/atom
Corrected total energy
-55.1792
eV
Raw total energy
-55.1792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
10.9987
Total magnetisation
9.1443
μB

Additional Information

Prototype ID

A2B2C5_113_spg12

Decomposition

Co ZnIr

Computed at

2024-06-24 11:20:39.705426

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: agm009125124).

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 agm009125124
data_agm009125124
_cell_length_a     4.89913
_cell_length_b     4.89913
_cell_length_c     6.29199
_cell_angle_alpha  77.85027
_cell_angle_beta   77.85027
_cell_angle_gamma  49.76808
_cell_volume       112.14590
_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 0.32910 0.32910 0.01996 1.00000
  Zn2 Zn 0.67090 0.67090 0.98004 1.00000
  Co1 Co 0.46331 0.46331 0.32872 1.00000
  Co2 Co 0.53669 0.53669 0.67128 1.00000
  Co3 Co 0.09068 0.09068 0.33038 1.00000
  Co4 Co 0.90932 0.90932 0.66962 1.00000
  Co5 Co 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.22502 0.22502 0.65378 1.00000
  Ir2 Ir 0.77498 0.77498 0.34622 1.00000
Get direct link