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AsIr2

Alexandria ALEX

Alex-ID: agm005458487 · Space group: Cm (#8)

Basic Information

Formula
AsIr2
Alex-ID
agm005458487
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
95.00
ų
Cell a
5.6952
Å
Cell b
5.6952
Å
Cell c
6.1715
Å
α angle
75.27
°
β angle
75.27
°
γ angle
29.46
°

Composition

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

Energy & Stability

Energy above hull
0.3575
eV/atom
Formation energy
0.1180
eV/atom
Corrected total energy
-44.0349
eV
Raw total energy
-44.0349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0885
eV
DOS at Fermi level
4.3658
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2515_spg8

Decomposition

As2Ir Ir

Computed at

2023-03-18 05:54:18.334962

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: agm005458487).

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 agm005458487
data_agm005458487
_cell_length_a     5.69522
_cell_length_b     5.69522
_cell_length_c     6.17155
_cell_angle_alpha  75.27169
_cell_angle_beta   75.27169
_cell_angle_gamma  29.46482
_cell_volume       95.00195
_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 0.94764 0.94764 0.03817 1.00000
  As2 As 0.67677 0.67677 0.67956 1.00000
  Ir1 Ir 0.30338 0.30338 0.39406 1.00000
  Ir2 Ir 0.44832 0.44832 0.70911 1.00000
  Ir3 Ir 0.05748 0.05748 0.31845 1.00000
  Ir4 Ir 0.73309 0.73309 0.02730 1.00000
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