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Ir3Ru6Pt

Alexandria ALEX

Alex-ID: agm005995055 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Ir3Ru6Pt
Alex-ID
agm005995055
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
290.75
ų
Cell a
2.7191
Å
Cell b
9.9233
Å
Cell c
10.9883
Å
α angle
101.29
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir3Ru6Pt
Ir
6.00 · 30.0%
Ru
12.00 · 60.0%
Pt
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1684
eV/atom
Formation energy
0.1186
eV/atom
Corrected total energy
-174.2811
eV
Raw total energy
-174.2811
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
21.8507
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3C6_705_spg11

Decomposition

IrRu3 IrRu Pt

Computed at

2023-09-21 04:46:25

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: agm005995055).

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 agm005995055
data_agm005995055
_cell_length_a     2.71912
_cell_length_b     9.92331
_cell_length_c     10.98826
_cell_angle_alpha  101.29138
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       290.75414
_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
  Ir1 Ir 0.75000 0.41756 0.90225 1.00000
  Ir2 Ir 0.25000 0.58244 0.09775 1.00000
  Ir3 Ir 0.75000 0.62678 0.50315 1.00000
  Ir4 Ir 0.25000 0.37322 0.49685 1.00000
  Ir5 Ir 0.75000 0.07810 0.09715 1.00000
  Ir6 Ir 0.25000 0.92190 0.90285 1.00000
  Ru1 Ru 0.75000 0.49439 0.68853 1.00000
  Ru2 Ru 0.25000 0.50561 0.31147 1.00000
  Ru3 Ru 0.75000 0.80611 0.06845 1.00000
  Ru4 Ru 0.25000 0.19389 0.93155 1.00000
  Ru5 Ru 0.75000 0.34744 0.12420 1.00000
  Ru6 Ru 0.25000 0.65256 0.87580 1.00000
  Ru7 Ru 0.75000 0.72615 0.29433 1.00000
  Ru8 Ru 0.25000 0.27385 0.70567 1.00000
  Ru9 Ru 0.75000 0.13266 0.48984 1.00000
  Ru10 Ru 0.25000 0.86734 0.51016 1.00000
  Ru11 Ru 0.75000 0.76805 0.72181 1.00000
  Ru12 Ru 0.25000 0.23195 0.27819 1.00000
  Pt1 Pt 0.75000 0.03495 0.71230 1.00000
  Pt2 Pt 0.25000 0.96505 0.28770 1.00000
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