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Y3Er3Sb2Ir

Alexandria ALEX

Alex-ID: agm039313201 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Y3Er3Sb2Ir
Alex-ID
agm039313201
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
241.98
ų
Cell a
8.2155
Å
Cell b
8.2155
Å
Cell c
4.1399
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Er3Sb2Ir
Y
3.00 · 33.3%
Er
3.00 · 33.3%
Sb
2.00 · 22.2%
Ir
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0181
eV/atom
Formation energy
-0.8221
eV/atom
Corrected total energy
-57.5822
eV
Raw total energy
-57.5822
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0769
Total magnetisation
-0.0016
μB

Additional Information

Prototype ID

AB2C3D3_30_spg189

Decomposition

Er5Ir2 Er5Sb2Ir Er3Ir Y5Sb3

Computed at

2025-03-13 02:53:04

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: agm039313201).

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 agm039313201
data_agm039313201
_cell_length_a     8.21548
_cell_length_b     8.21548
_cell_length_c     4.13990
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       241.98399
_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 0.39685 0.00000 0.50000 1.00000
  Y2 Y 0.60315 0.60315 0.50000 1.00000
  Y3 Y 0.00000 0.39685 0.50000 1.00000
  Er1 Er 0.00000 0.76167 0.00000 1.00000
  Er2 Er 0.23833 0.23833 0.00000 1.00000
  Er3 Er 0.76167 0.00000 0.00000 1.00000
  Sb1 Sb 0.66667 0.33333 0.00000 1.00000
  Sb2 Sb 0.33333 0.66667 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
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