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Al2Cr2Ir5

Alexandria ALEX

Alex-ID: agm009486328 · Space group: P-1 (#2)

Basic Information

Formula
Al2Cr2Ir5
Alex-ID
agm009486328
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
125.13
ų
Cell a
4.6936
Å
Cell b
4.7733
Å
Cell c
5.9470
Å
α angle
84.21
°
β angle
107.39
°
γ angle
99.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Cr2Ir5
Al
2.00 · 22.2%
Cr
2.00 · 22.2%
Ir
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2430
eV/atom
Formation energy
-0.3034
eV/atom
Corrected total energy
-73.7735
eV
Raw total energy
-73.7735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9045
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

A2B2C5_303_spg12

Decomposition

CrIr3 CrIr AlIr

Computed at

2024-06-24 11:53:31.923261

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: agm009486328).

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 agm009486328
data_agm009486328
_cell_length_a     4.69360
_cell_length_b     4.77325
_cell_length_c     5.94704
_cell_angle_alpha  84.21411
_cell_angle_beta   107.38806
_cell_angle_gamma  99.74284
_cell_volume       125.13462
_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
  Al1 Al 0.88275 0.21024 0.56439 1.00000
  Al2 Al 0.11725 0.78976 0.43561 1.00000
  Cr1 Cr 0.36337 0.37167 0.32923 1.00000
  Cr2 Cr 0.63663 0.62833 0.67077 1.00000
  Ir1 Ir 0.43211 0.11325 0.76287 1.00000
  Ir2 Ir 0.56789 0.88675 0.23713 1.00000
  Ir3 Ir 0.20696 0.56144 0.87227 1.00000
  Ir4 Ir 0.79304 0.43856 0.12773 1.00000
  Ir5 Ir 0.00000 0.00000 0.00000 1.00000
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