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AsIr2

Alexandria ALEX

Alex-ID: agm005458512 · Space group: C2/m (#12)

Basic Information

Formula
AsIr2
Alex-ID
agm005458512
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
91.69
ų
Cell a
5.5475
Å
Cell b
5.5475
Å
Cell c
6.2526
Å
α angle
70.26
°
β angle
70.26
°
γ angle
30.58
°

Composition

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

Energy & Stability

Energy above hull
0.3509
eV/atom
Formation energy
0.1115
eV/atom
Corrected total energy
-44.0741
eV
Raw total energy
-44.0741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0215
eV
DOS at Fermi level
6.6153
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

As2Ir Ir

Computed at

2023-03-18 05:54:49.539291

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: agm005458512).

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 agm005458512
data_agm005458512
_cell_length_a     5.54754
_cell_length_b     5.54754
_cell_length_c     6.25262
_cell_angle_alpha  70.25532
_cell_angle_beta   70.25532
_cell_angle_gamma  30.57810
_cell_volume       91.68971
_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 0.19963 0.19963 0.82887 1.00000
  As2 As 0.80037 0.80037 0.17113 1.00000
  Ir1 Ir 0.87143 0.87143 0.49895 1.00000
  Ir2 Ir 0.56564 0.56564 0.15378 1.00000
  Ir3 Ir 0.43436 0.43436 0.84622 1.00000
  Ir4 Ir 0.12857 0.12857 0.50105 1.00000
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