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YIr2Pt3

Alexandria ALEX

Alex-ID: agm040462675 · Space group: Cmmm (#65)

Basic Information

Formula
YIr2Pt3
Alex-ID
agm040462675
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
108.16
ų
Cell a
5.3414
Å
Cell b
5.3414
Å
Cell c
4.4241
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YIr2Pt3
Y
1.00 · 16.7%
Ir
2.00 · 33.3%
Pt
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1285
eV/atom
Formation energy
-0.5139
eV/atom
Corrected total energy
-45.5326
eV
Raw total energy
-45.5325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4894
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_490_spg12

Decomposition

YPt3 Ir

Computed at

2024-09-13 13:14:23.391221

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: agm040462675).

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 agm040462675
data_agm040462675
_cell_length_a     5.34136
_cell_length_b     5.34136
_cell_length_c     4.42415
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.02905
_cell_volume       108.15988
_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 0.50000 0.00000 1.00000
  Ir1 Ir 0.00000 0.50000 0.50000 1.00000
  Ir2 Ir 0.50000 0.00000 0.50000 1.00000
  Pt1 Pt 0.16998 0.83002 0.00000 1.00000
  Pt2 Pt 0.83002 0.16998 0.00000 1.00000
  Pt3 Pt 0.00000 0.00000 0.50000 1.00000
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