Navigation

HEAS Data Platform · Materials Science Database

Pa3Cu7Pt2

Alexandria ALEX

Alex-ID: agm025974463 · Space group: R-3m (#166)

Basic Information

Formula
Pa3Cu7Pt2
Alex-ID
agm025974463
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
197.03
ų
Cell a
5.0940
Å
Cell b
5.0940
Å
Cell c
9.2491
Å
α angle
74.02
°
β angle
105.98
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Cu7Pt2
Pa
3.00 · 25.0%
Cu
7.00 · 58.3%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1395
eV/atom
Formation energy
-0.1662
eV/atom
Corrected total energy
-71.7864
eV
Raw total energy
-71.7864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
15.3489
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

PaCu4Pt Pa2Cu3Pt

Computed at

2025-05-16 03:07:06

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: agm025974463).

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 agm025974463
data_agm025974463
_cell_length_a     5.09402
_cell_length_b     5.09402
_cell_length_c     9.24910
_cell_angle_alpha  74.01636
_cell_angle_beta   105.98364
_cell_angle_gamma  120.01914
_cell_volume       197.02797
_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 0.00000 0.00000 0.50000 1.00000
  Pa2 Pa 0.85172 0.14828 0.05618 1.00000
  Pa3 Pa 0.14828 0.85172 0.94382 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.41524 0.08533 0.24621 1.00000
  Cu3 Cu 0.91467 0.58476 0.24621 1.00000
  Cu4 Cu 0.41539 0.58461 0.24622 1.00000
  Cu5 Cu 0.58476 0.91467 0.75379 1.00000
  Cu6 Cu 0.58461 0.41539 0.75378 1.00000
  Cu7 Cu 0.08533 0.41524 0.75379 1.00000
  Pt1 Pt 0.66693 0.33307 0.50087 1.00000
  Pt2 Pt 0.33307 0.66693 0.49913 1.00000
Get direct link