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Pa2Cu3Pt

Alexandria ALEX

Alex-ID: agm005666847 · Space group: Fmmm (#69)

Basic Information

Formula
Pa2Cu3Pt
Alex-ID
agm005666847
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
215.90
ų
Cell a
5.4386
Å
Cell b
5.4386
Å
Cell c
8.3369
Å
α angle
102.75
°
β angle
102.75
°
γ angle
108.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Cu3Pt
Pa
4.00 · 33.3%
Cu
6.00 · 50.0%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3122
eV/atom
Corrected total energy
-78.8769
eV
Raw total energy
-78.8769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
8.1623
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C3_769_spg69

Decomposition

Pa2Cu3Pt

Computed at

2023-08-17 15:05:49.945877

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: agm005666847).

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 agm005666847
data_agm005666847
_cell_length_a     5.43862
_cell_length_b     5.43862
_cell_length_c     8.33691
_cell_angle_alpha  102.75222
_cell_angle_beta   102.75223
_cell_angle_gamma  108.86053
_cell_volume       215.89977
_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
  Pa1 Pa 0.25000 0.75000 0.50000 1.00000
  Pa2 Pa 0.73167 0.73167 1.00000 1.00000
  Pa3 Pa 0.75000 0.25000 0.50000 1.00000
  Pa4 Pa 0.26833 0.26833 0.00000 1.00000
  Cu1 Cu 0.67764 0.16094 0.83859 1.00000
  Cu2 Cu 0.83906 0.32236 0.16141 1.00000
  Cu3 Cu 0.32236 0.83906 0.16141 1.00000
  Cu4 Cu 0.16094 0.67764 0.83859 1.00000
  Cu5 Cu 0.83951 0.83951 0.67901 1.00000
  Cu6 Cu 0.16049 0.16049 0.32099 1.00000
  Pt1 Pt 0.33163 0.33163 0.66326 1.00000
  Pt2 Pt 0.66837 0.66837 0.33674 1.00000
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