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Y8IrPt2

Alexandria ALEX

Alex-ID: agm006010897 · Space group: Cm (#8)

Basic Information

Formula
Y8IrPt2
Alex-ID
agm006010897
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
304.71
ų
Cell a
6.0455
Å
Cell b
7.5967
Å
Cell c
7.5967
Å
α angle
111.98
°
β angle
100.84
°
γ angle
100.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8IrPt2
Y
8.00 · 72.7%
Ir
1.00 · 9.1%
Pt
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1520
eV/atom
Formation energy
-0.5611
eV/atom
Corrected total energy
-78.9136
eV
Raw total energy
-78.9136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2423
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_21_spg8

Decomposition

Y3Ir Y3Pt Y2Pt

Computed at

2023-10-01 20:13:47

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: agm006010897).

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 agm006010897
data_agm006010897
_cell_length_a     6.04547
_cell_length_b     7.59675
_cell_length_c     7.59675
_cell_angle_alpha  111.97640
_cell_angle_beta   100.83813
_cell_angle_gamma  100.83813
_cell_volume       304.70860
_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 0.58009 0.34003 0.08152 1.00000
  Y2 Y 0.58009 0.08152 0.34003 1.00000
  Y3 Y 0.16674 0.35672 0.35672 1.00000
  Y4 Y 0.98819 0.21114 0.78956 1.00000
  Y5 Y 0.98819 0.78956 0.21114 1.00000
  Y6 Y 0.80757 0.64751 0.64751 1.00000
  Y7 Y 0.37510 0.92600 0.66825 1.00000
  Y8 Y 0.37510 0.66825 0.92600 1.00000
  Ir1 Ir 0.16416 0.00037 0.00037 1.00000
  Pt1 Pt 0.48722 0.69219 0.32064 1.00000
  Pt2 Pt 0.48722 0.32064 0.69219 1.00000
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