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Y4CuIr3

Alexandria ALEX

Alex-ID: agm005924422 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Y4CuIr3
Alex-ID
agm005924422
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
328.39
ų
Cell a
4.9416
Å
Cell b
6.7232
Å
Cell c
9.8841
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4CuIr3
Y
8.00 · 50.0%
Ir
6.00 · 37.5%
Cu
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0326
eV/atom
Formation energy
-0.6616
eV/atom
Corrected total energy
-123.7765
eV
Raw total energy
-123.7765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
12.3979
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_767_spg123

Decomposition

Y2CuIr Y4Ir3 Y2CuIr2

Computed at

2023-09-24 04:01:16.086684

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: agm005924422).

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 agm005924422
data_agm005924422
_cell_length_a     4.94164
_cell_length_b     6.72319
_cell_length_c     9.88410
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       328.38558
_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 0.50000 0.75355 0.00000 1.00000
  Y2 Y 0.50000 0.75355 0.50000 1.00000
  Y3 Y 0.50000 0.24645 0.00000 1.00000
  Y4 Y 0.50000 0.24645 0.50000 1.00000
  Y5 Y 0.99990 0.75358 0.75000 1.00000
  Y6 Y 0.00010 0.75358 0.25000 1.00000
  Y7 Y 0.00010 0.24642 0.25000 1.00000
  Y8 Y 0.99990 0.24642 0.75000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.50000 1.00000
  Ir3 Ir 0.49985 0.00000 0.75000 1.00000
  Ir4 Ir 0.50015 0.00000 0.25000 1.00000
  Ir5 Ir 0.49975 0.50000 0.75000 1.00000
  Ir6 Ir 0.50025 0.50000 0.25000 1.00000
  Cu1 Cu 0.00000 0.50000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
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