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AsIr2

Alexandria ALEX

Alex-ID: agm005462387 · Space group: C2/m (#12)

Basic Information

Formula
AsIr2
Alex-ID
agm005462387
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
90.69
ų
Cell a
5.3581
Å
Cell b
5.3581
Å
Cell c
6.3149
Å
α angle
76.18
°
β angle
76.18
°
γ angle
31.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AsIr2
As
2.00 · 33.3%
Ir
4.00 · 66.7%

Energy & Stability

Energy above hull
0.5120
eV/atom
Formation energy
0.2725
eV/atom
Corrected total energy
-43.1080
eV
Raw total energy
-43.1080
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
5.9215
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

As2Ir Ir

Computed at

2023-03-18 05:58:39.323267

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: agm005462387).

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 agm005462387
data_agm005462387
_cell_length_a     5.35813
_cell_length_b     5.35813
_cell_length_c     6.31491
_cell_angle_alpha  76.18361
_cell_angle_beta   76.18361
_cell_angle_gamma  31.08618
_cell_volume       90.68777
_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
  As1 As 0.53009 0.53009 0.21769 1.00000
  As2 As 0.46991 0.46991 0.78231 1.00000
  Ir1 Ir 0.17180 0.17180 0.88069 1.00000
  Ir2 Ir 0.82820 0.82820 0.11931 1.00000
  Ir3 Ir 0.14512 0.14512 0.45652 1.00000
  Ir4 Ir 0.85488 0.85488 0.54348 1.00000
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