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As4Ir5

Alexandria ALEX

Alex-ID: agm005502242 · Space group: I4/mmm (#139)

Basic Information

Formula
As4Ir5
Alex-ID
agm005502242
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
147.69
ų
Cell a
6.5119
Å
Cell b
6.5119
Å
Cell c
6.5119
Å
α angle
94.91
°
β angle
94.91
°
γ angle
145.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As4Ir5
As
4.00 · 44.4%
Ir
5.00 · 55.6%

Energy & Stability

Energy above hull
0.4708
eV/atom
Formation energy
0.1516
eV/atom
Corrected total energy
-61.5390
eV
Raw total energy
-61.5390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

As2Ir Ir

Computed at

2023-03-19 11:48:04.556271

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: agm005502242).

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 agm005502242
data_agm005502242
_cell_length_a     6.51191
_cell_length_b     6.51191
_cell_length_c     6.51191
_cell_angle_alpha  94.90523
_cell_angle_beta   94.90523
_cell_angle_gamma  145.99455
_cell_volume       147.68557
_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 0.29288 0.00000 0.29288 1.00000
  As2 As 0.70712 0.00000 0.70712 1.00000
  As3 As 0.00000 0.70712 0.70712 1.00000
  As4 As 0.00000 0.29288 0.29288 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.33514 0.66486 0.00000 1.00000
  Ir3 Ir 0.66486 0.33514 0.00000 1.00000
  Ir4 Ir 0.66486 0.66486 0.32972 1.00000
  Ir5 Ir 0.33514 0.33514 0.67028 1.00000
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