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As4Ir

Alexandria ALEX

Alex-ID: agm005408767 · Space group: I4/m (#87)

Basic Information

Formula
As4Ir
Alex-ID
agm005408767
Elements
2
Sites
5
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
115.98
ų
Cell a
5.8585
Å
Cell b
5.8585
Å
Cell c
5.8585
Å
α angle
95.94
°
β angle
95.94
°
γ angle
142.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As4Ir
As
4.00 · 80.0%
Ir
1.00 · 20.0%

Energy & Stability

Energy above hull
0.4495
eV/atom
Formation energy
0.1070
eV/atom
Corrected total energy
-26.9240
eV
Raw total energy
-26.9240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3073
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_43_spg87

Decomposition

As3Ir As

Computed at

2023-03-17 10:05:52.388210

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: agm005408767).

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 agm005408767
data_agm005408767
_cell_length_a     5.85850
_cell_length_b     5.85850
_cell_length_c     5.85850
_cell_angle_alpha  95.93991
_cell_angle_beta   95.93991
_cell_angle_gamma  142.46949
_cell_volume       115.98092
_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 0.72172 0.43940 0.16112 1.00000
  As2 As 0.43940 0.27828 0.71768 1.00000
  As3 As 0.27828 0.56060 0.83888 1.00000
  As4 As 0.56060 0.72172 0.28232 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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