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SrZnIr

Alexandria ALEX

Alex-ID: agm017299233 · Space group: C2/m (#12)

Basic Information

Formula
SrZnIr
Alex-ID
agm017299233
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
140.78
ų
Cell a
4.3219
Å
Cell b
6.0619
Å
Cell c
6.2118
Å
α angle
74.79
°
β angle
69.65
°
γ angle
69.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrZnIr
Sr
2.00 · 33.3%
Zn
2.00 · 33.3%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3317
eV/atom
Corrected total energy
-25.6479
eV
Raw total energy
-25.6479
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0686
eV
DOS at Fermi level
1.4344
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_33_spg12

Decomposition

SrZnIr

Computed at

2025-04-16 19:04:19

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: agm017299233).

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 agm017299233
data_agm017299233
_cell_length_a     4.32186
_cell_length_b     6.06190
_cell_length_c     6.21184
_cell_angle_alpha  74.78562
_cell_angle_beta   69.65339
_cell_angle_gamma  69.12434
_cell_volume       140.77755
_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
  Sr1 Sr 0.07171 0.66896 0.18781 1.00000
  Sr2 Sr 0.92829 0.33104 0.81219 1.00000
  Zn1 Zn 0.72184 0.15961 0.39724 1.00000
  Zn2 Zn 0.27816 0.84039 0.60276 1.00000
  Ir1 Ir 0.63513 0.91225 0.81687 1.00000
  Ir2 Ir 0.36487 0.08775 0.18313 1.00000
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