Navigation

HEAS Data Platform · Materials Science Database

Zn5GeIr6

Alexandria ALEX

Alex-ID: agm006136254 · Space group: Cmmm (#65)

Basic Information

Formula
Zn5GeIr6
Alex-ID
agm006136254
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
168.43
ų
Cell a
4.2860
Å
Cell b
6.1029
Å
Cell c
6.7907
Å
α angle
90.00
°
β angle
108.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn5GeIr6
Zn
5.00 · 41.7%
Ir
6.00 · 50.0%
Ge
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0210
eV/atom
Formation energy
-0.1899
eV/atom
Corrected total energy
-66.4529
eV
Raw total energy
-66.4529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
5.9786
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

GeIr ZnIr

Computed at

2023-09-12 13:31:04.376251

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: agm006136254).

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 agm006136254
data_agm006136254
_cell_length_a     4.28598
_cell_length_b     6.10291
_cell_length_c     6.79073
_cell_angle_alpha  89.99980
_cell_angle_beta   108.51285
_cell_angle_gamma  89.99999
_cell_volume       168.43322
_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 0.66670 0.50000 0.33378 1.00000
  Zn2 Zn 0.32751 0.99999 0.65475 1.00000
  Zn3 Zn 0.00000 0.50000 0.00000 1.00000
  Zn4 Zn 0.67249 0.00001 0.34525 1.00000
  Zn5 Zn 0.33330 0.50000 0.66622 1.00000
  Ir1 Ir 0.83733 0.75117 0.67445 1.00000
  Ir2 Ir 0.83735 0.24882 0.67446 1.00000
  Ir3 Ir 0.50000 0.24140 0.99999 1.00000
  Ir4 Ir 0.50000 0.75860 0.00001 1.00000
  Ir5 Ir 0.16265 0.75118 0.32554 1.00000
  Ir6 Ir 0.16267 0.24883 0.32555 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
Get direct link