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Y3Cr2Ir7

Alexandria ALEX

Alex-ID: agm024890215 · Space group: R-3m (#166)

Basic Information

Formula
Y3Cr2Ir7
Alex-ID
agm024890215
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
211.10
ų
Cell a
8.9839
Å
Cell b
8.9839
Å
Cell c
8.9839
Å
α angle
34.83
°
β angle
34.83
°
γ angle
34.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Cr2Ir7
Y
3.00 · 25.0%
Cr
2.00 · 16.7%
Ir
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0911
eV/atom
Formation energy
-0.5475
eV/atom
Corrected total energy
-107.2325
eV
Raw total energy
-107.2325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1731
Total magnetisation
4.8068
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

CrIr Cr YIr2

Computed at

2025-05-15 23:43:10

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: agm024890215).

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 agm024890215
data_agm024890215
_cell_length_a     8.98394
_cell_length_b     8.98394
_cell_length_c     8.98394
_cell_angle_alpha  34.82710
_cell_angle_beta   34.82710
_cell_angle_gamma  34.82710
_cell_volume       211.10249
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.13986 0.13986 0.13986 1.00000
  Y3 Y 0.86014 0.86014 0.86014 1.00000
  Cr1 Cr 0.33448 0.33448 0.33448 1.00000
  Cr2 Cr 0.66552 0.66552 0.66552 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ir2 Ir 0.07745 0.58131 0.58131 1.00000
  Ir3 Ir 0.58131 0.58131 0.07745 1.00000
  Ir4 Ir 0.58131 0.07745 0.58131 1.00000
  Ir5 Ir 0.92255 0.41869 0.41869 1.00000
  Ir6 Ir 0.41869 0.92255 0.41869 1.00000
  Ir7 Ir 0.41869 0.41869 0.92255 1.00000
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