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IrPt9

Alexandria ALEX

Alex-ID: agm014768261 · Space group: P-1 (#2)

Basic Information

Formula
IrPt9
Alex-ID
agm014768261
Elements
2
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
155.70
ų
Cell a
4.8626
Å
Cell b
5.6145
Å
Cell c
6.2583
Å
α angle
76.95
°
β angle
74.91
°
γ angle
73.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
IrPt9
Ir
1.00 · 10.0%
Pt
9.00 · 90.0%

Energy & Stability

Energy above hull
0.0580
eV/atom
Formation energy
0.0580
eV/atom
Corrected total energy
-63.0728
eV
Raw total energy
-63.0728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.1821
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB9_55_spg2

Decomposition

Pt Ir

Computed at

2024-09-26 09:37:05.144438

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: agm014768261).

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 agm014768261
data_agm014768261
_cell_length_a     4.86264
_cell_length_b     5.61452
_cell_length_c     6.25831
_cell_angle_alpha  76.94924
_cell_angle_beta   74.91331
_cell_angle_gamma  73.03000
_cell_volume       155.69750
_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 0.50000 0.00000 0.00000 1.00000
  Pt1 Pt 0.69935 0.80000 0.60685 1.00000
  Pt2 Pt 0.89237 0.60323 0.20119 1.00000
  Pt3 Pt 0.10763 0.39677 0.79881 1.00000
  Pt4 Pt 0.50000 0.50000 0.00000 1.00000
  Pt5 Pt 0.30065 0.20000 0.39315 1.00000
  Pt6 Pt 0.29974 0.70242 0.39779 1.00000
  Pt7 Pt 0.89976 0.09906 0.19764 1.00000
  Pt8 Pt 0.70026 0.29758 0.60221 1.00000
  Pt9 Pt 0.10024 0.90094 0.80236 1.00000
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