Navigation

HEAS Data Platform · Materials Science Database

CuIrPt6

Alexandria ALEX

Alex-ID: agm005754447 · Space group: I4/mmm (#139)

Basic Information

Formula
CuIrPt6
Alex-ID
agm005754447
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
121.24
ų
Cell a
3.9009
Å
Cell b
3.9009
Å
Cell c
8.4314
Å
α angle
76.62
°
β angle
76.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuIrPt6
Cu
1.00 · 12.5%
Ir
1.00 · 12.5%
Pt
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0665
eV/atom
Formation energy
0.0268
eV/atom
Corrected total energy
-49.3348
eV
Raw total energy
-49.3348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.8230
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC6_255_spg139

Decomposition

CuPt3 Pt Ir

Computed at

2023-07-24 18:52:21.776528

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: agm005754447).

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 agm005754447
data_agm005754447
_cell_length_a     3.90088
_cell_length_b     3.90087
_cell_length_c     8.43142
_cell_angle_alpha  76.62450
_cell_angle_beta   76.62498
_cell_angle_gamma  89.99995
_cell_volume       121.23957
_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
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.75228 0.75226 0.49548 1.00000
  Pt2 Pt 0.61902 0.11901 0.76195 1.00000
  Pt3 Pt 0.11904 0.61902 0.76195 1.00000
  Pt4 Pt 0.38098 0.88099 0.23805 1.00000
  Pt5 Pt 0.24772 0.24774 0.50452 1.00000
  Pt6 Pt 0.88096 0.38098 0.23805 1.00000
Get direct link