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AgIr

Alexandria ALEX

Alex-ID: agm005459538 · Space group: Cm (#8)

Basic Information

Formula
AgIr
Alex-ID
agm005459538
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
97.58
ų
Cell a
5.8058
Å
Cell b
5.8058
Å
Cell c
6.4173
Å
α angle
76.28
°
β angle
76.28
°
γ angle
27.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgIr
Ag
3.00 · 50.0%
Ir
3.00 · 50.0%

Energy & Stability

Energy above hull
0.3622
eV/atom
Formation energy
0.3622
eV/atom
Corrected total energy
-32.9634
eV
Raw total energy
-32.9634
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0233
eV
DOS at Fermi level
6.3324
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB_37_spg8

Decomposition

Ir Ag

Computed at

2023-03-18 03:37:13.228347

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: agm005459538).

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 agm005459538
data_agm005459538
_cell_length_a     5.80576
_cell_length_b     5.80576
_cell_length_c     6.41733
_cell_angle_alpha  76.27764
_cell_angle_beta   76.27764
_cell_angle_gamma  27.72318
_cell_volume       97.57665
_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 0.00694 0.00694 0.99743 1.00000
  Ag2 Ag 0.61434 0.61434 0.28101 1.00000
  Ag3 Ag 0.66084 0.66084 0.67086 1.00000
  Ir1 Ir 0.33777 0.33777 0.32797 1.00000
  Ir2 Ir 0.91847 0.91847 0.61096 1.00000
  Ir3 Ir 0.29497 0.29497 0.94510 1.00000
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