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AgIr5

Alexandria ALEX

Alex-ID: agm005463689 · Space group: Cm (#8)

Basic Information

Formula
AgIr5
Alex-ID
agm005463689
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
90.19
ų
Cell a
5.3052
Å
Cell b
5.3052
Å
Cell c
6.6253
Å
α angle
75.34
°
β angle
75.34
°
γ angle
30.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgIr5
Ag
1.00 · 16.7%
Ir
5.00 · 83.3%

Energy & Stability

Energy above hull
0.2432
eV/atom
Formation energy
0.2432
eV/atom
Corrected total energy
-45.6973
eV
Raw total energy
-45.6973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0370
eV
DOS at Fermi level
7.8541
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_445_spg8

Decomposition

Ir Ag

Computed at

2023-03-18 03:36:58.970411

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: agm005463689).

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 agm005463689
data_agm005463689
_cell_length_a     5.30522
_cell_length_b     5.30522
_cell_length_c     6.62528
_cell_angle_alpha  75.34349
_cell_angle_beta   75.34349
_cell_angle_gamma  30.07800
_cell_volume       90.19086
_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
  Ag1 Ag 0.99507 0.99507 0.00019 1.00000
  Ir1 Ir 0.61832 0.61832 0.28539 1.00000
  Ir2 Ir 0.33182 0.33182 0.34063 1.00000
  Ir3 Ir 0.94513 0.94513 0.60564 1.00000
  Ir4 Ir 0.67424 0.67424 0.65912 1.00000
  Ir5 Ir 0.26875 0.26875 0.94237 1.00000
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