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AsIr5

Alexandria ALEX

Alex-ID: agm002136272 · Space group: C2/m (#12)

Basic Information

Formula
AsIr5
Alex-ID
agm002136272
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
177.77
ų
Cell a
4.7550
Å
Cell b
4.7550
Å
Cell c
8.3659
Å
α angle
93.88
°
β angle
93.88
°
γ angle
108.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AsIr5
As
2.00 · 16.7%
Ir
10.00 · 83.3%

Energy & Stability

Energy above hull
0.2514
eV/atom
Formation energy
0.1317
eV/atom
Corrected total energy
-96.3288
eV
Raw total energy
-96.3288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0189
eV
DOS at Fermi level
11.2210
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_44_spg67

Decomposition

As2Ir Ir

Computed at

2018-06-10 19:53:15

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: agm002136272).

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 agm002136272
data_agm002136272
_cell_length_a     4.75497
_cell_length_b     4.75497
_cell_length_c     8.36595
_cell_angle_alpha  93.88248
_cell_angle_beta   93.88249
_cell_angle_gamma  108.86514
_cell_volume       177.77425
_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 0.25261 0.20696 0.70212 1.00000
  As2 As 0.79303 0.74738 0.29788 1.00000
  Ir1 Ir 0.24008 0.71347 0.83232 1.00000
  Ir2 Ir 0.28651 0.75990 0.16768 1.00000
  Ir3 Ir 0.75913 0.19443 0.83231 1.00000
  Ir4 Ir 0.80556 0.24086 0.16768 1.00000
  Ir5 Ir 0.68020 0.63455 0.65154 1.00000
  Ir6 Ir 0.36544 0.31979 0.34846 1.00000
  Ir7 Ir 0.76842 0.72276 0.98435 1.00000
  Ir8 Ir 0.27722 0.23157 0.01565 1.00000
  Ir9 Ir 0.83140 0.16858 0.50000 1.00000
  Ir10 Ir 0.21423 0.78575 0.50000 1.00000
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