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Ir2Pt7

Alexandria ALEX

Alex-ID: agm009397449 · Space group: P-1 (#2)

Basic Information

Formula
Ir2Pt7
Alex-ID
agm009397449
Elements
2
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
138.81
ų
Cell a
4.8315
Å
Cell b
4.8446
Å
Cell c
6.2531
Å
α angle
74.91
°
β angle
82.33
°
γ angle
80.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir2Pt7
Ir
2.00 · 22.2%
Pt
7.00 · 77.8%

Energy & Stability

Energy above hull
0.0864
eV/atom
Formation energy
0.0864
eV/atom
Corrected total energy
-59.5605
eV
Raw total energy
-59.5605
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
16.4616
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

A2B7_150_spg12

Decomposition

Pt Ir

Computed at

2024-03-17 05:08:29.955811

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: agm009397449).

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 agm009397449
data_agm009397449
_cell_length_a     4.83154
_cell_length_b     4.84464
_cell_length_c     6.25306
_cell_angle_alpha  74.90538
_cell_angle_beta   82.33117
_cell_angle_gamma  80.67192
_cell_volume       138.80612
_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 0.33881 0.66369 0.33551 1.00000
  Ir2 Ir 0.66119 0.33631 0.66449 1.00000
  Pt1 Pt 0.44493 0.22318 0.10963 1.00000
  Pt2 Pt 0.55507 0.77682 0.89037 1.00000
  Pt3 Pt 0.22264 0.11255 0.55237 1.00000
  Pt4 Pt 0.77736 0.88745 0.44763 1.00000
  Pt5 Pt 0.11188 0.55100 0.77334 1.00000
  Pt6 Pt 0.88812 0.44900 0.22666 1.00000
  Pt7 Pt 0.00000 0.00000 0.00000 1.00000
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