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AsIr

Alexandria ALEX

Alex-ID: agm004468596 · Space group: P2_12_12_1 (#19)

Basic Information

Formula
AsIr
Alex-ID
agm004468596
Elements
2
Sites
16
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
380.26
ų
Cell a
6.9725
Å
Cell b
6.6368
Å
Cell c
8.2174
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AsIr
As
8.00 · 50.0%
Ir
8.00 · 50.0%

Energy & Stability

Energy above hull
0.4432
eV/atom
Formation energy
0.0841
eV/atom
Corrected total energy
-106.7393
eV
Raw total energy
-106.7393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0279
eV
DOS at Fermi level
6.7302
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2158_spg19

Decomposition

As2Ir Ir

Computed at

2022-05-29 11:39:48.209577

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: agm004468596).

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 agm004468596
data_agm004468596
_cell_length_a     6.97253
_cell_length_b     6.63677
_cell_length_c     8.21743
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       380.26221
_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 0.31235 0.06279 0.53284 1.00000
  As2 As 0.81235 0.43721 0.46716 1.00000
  As3 As 0.68765 0.56279 0.96716 1.00000
  As4 As 0.18765 0.93721 0.03284 1.00000
  As5 As 0.33021 0.53818 0.32361 1.00000
  As6 As 0.83021 0.96182 0.67639 1.00000
  As7 As 0.66979 0.03818 0.17639 1.00000
  As8 As 0.16979 0.46182 0.82361 1.00000
  Ir1 Ir 0.64525 0.11738 0.47110 1.00000
  Ir2 Ir 0.14525 0.38262 0.52890 1.00000
  Ir3 Ir 0.35475 0.61738 0.02890 1.00000
  Ir4 Ir 0.85475 0.88262 0.97110 1.00000
  Ir5 Ir 0.37444 0.89423 0.27930 1.00000
  Ir6 Ir 0.87444 0.60577 0.72070 1.00000
  Ir7 Ir 0.62556 0.39423 0.22070 1.00000
  Ir8 Ir 0.12556 0.10577 0.77930 1.00000
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