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Ir2Pt2W

Alexandria ALEX

Alex-ID: agm005960754 · Space group: C2/m (#12)

Basic Information

Formula
Ir2Pt2W
Alex-ID
agm005960754
Elements
3
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
77.67
ų
Cell a
4.3294
Å
Cell b
4.3287
Å
Cell c
4.8014
Å
α angle
73.81
°
β angle
73.82
°
γ angle
66.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir2Pt2W
Ir
2.00 · 40.0%
Pt
2.00 · 40.0%
W
1.00 · 20.0%

Energy & Stability

Energy above hull
0.3494
eV/atom
Formation energy
0.0699
eV/atom
Corrected total energy
-42.5018
eV
Raw total energy
-42.5018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
4.3079
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_81_spg12

Decomposition

Pt4W Pt8W Ir3W

Computed at

2023-08-04 12:31:35.283132

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: agm005960754).

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 agm005960754
data_agm005960754
_cell_length_a     4.32940
_cell_length_b     4.32868
_cell_length_c     4.80138
_cell_angle_alpha  73.80885
_cell_angle_beta   73.82083
_cell_angle_gamma  66.25143
_cell_volume       77.66549
_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 0.59925 0.09926 0.19306 1.00000
  Ir2 Ir 0.40075 0.90074 0.80694 1.00000
  Pt1 Pt 0.19633 0.69633 0.40426 1.00000
  Pt2 Pt 0.80367 0.30367 0.59574 1.00000
  W1 W 0.00000 0.50000 0.00000 1.00000
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