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ZnMoIr

Alexandria ALEX

Alex-ID: agm005702756 · Space group: P4mm (#99)

Alexandria Database API

Basic Information

Formula
ZnMoIr
Alex-ID
agm005702756
Elements
3
Sites
6
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
89.07
ų
Cell a
2.8031
Å
Cell b
2.8031
Å
Cell c
11.3361
Å
α angle
90.02
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnMoIr
Zn
2.00 · 33.3%
Mo
2.00 · 33.3%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0657
eV/atom
Formation energy
-0.1881
eV/atom
Corrected total energy
-43.0690
eV
Raw total energy
-43.0690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0763
eV
DOS at Fermi level
2.9143
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_260_spg129

Decomposition

MoIr Zn41Ir8 Mo

Computed at

2023-06-19 13:24:09.348291

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: agm005702756).

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 agm005702756
data_agm005702756
_cell_length_a     2.80310
_cell_length_b     2.80310
_cell_length_c     11.33607
_cell_angle_alpha  90.02171
_cell_angle_beta   90.00152
_cell_angle_gamma  90.00356
_cell_volume       89.07165
_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 0.55990 0.52666 0.80753 1.00000
  Zn2 Zn 0.05994 0.02792 0.64174 1.00000
  Mo1 Mo 0.55974 0.52666 0.12940 1.00000
  Mo2 Mo 0.55972 0.52753 0.47127 1.00000
  Ir1 Ir 0.05963 0.02712 0.30570 1.00000
  Ir2 Ir 0.05972 0.02643 0.96900 1.00000
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