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YPIr5

Alexandria ALEX

Alex-ID: agm005485513 · Space group: P4/mmm (#123)

Basic Information

Formula
YPIr5
Alex-ID
agm005485513
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
111.60
ų
Cell a
4.0149
Å
Cell b
4.0149
Å
Cell c
6.9231
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YPIr5
Y
1.00 · 14.3%
P
1.00 · 14.3%
Ir
5.00 · 71.4%

Energy & Stability

Energy above hull
0.2842
eV/atom
Formation energy
-0.2786
eV/atom
Corrected total energy
-58.1278
eV
Raw total energy
-58.1278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5469
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_3_spg123

Decomposition

YPIr3 Ir

Computed at

2023-03-18 00:58:28.819043

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: agm005485513).

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 agm005485513
data_agm005485513
_cell_length_a     4.01491
_cell_length_b     4.01491
_cell_length_c     6.92311
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       111.59720
_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
  P1 P 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.00000 0.30205 1.00000
  Ir3 Ir 0.00000 0.50000 0.30205 1.00000
  Ir4 Ir 0.50000 0.00000 0.69795 1.00000
  Ir5 Ir 0.00000 0.50000 0.69795 1.00000
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