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Pa3Pt4

Alexandria ALEX

Alex-ID: agm005533332 · Space group: I-43d (#220)

Basic Information

Formula
Pa3Pt4
Alex-ID
agm005533332
Elements
2
Sites
14
Space group
I-43d (#220)
Crystal system
cubic
Volume
307.65
ų
Cell a
7.3659
Å
Cell b
7.3659
Å
Cell c
7.3659
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Pt4
Pa
6.00 · 42.9%
Pt
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0531
eV/atom
Formation energy
-0.9110
eV/atom
Corrected total energy
-118.4505
eV
Raw total energy
-118.4505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.3701
Total magnetisation
0.0091
μB

Additional Information

Prototype ID

A3B4_9_spg220

Decomposition

Pa3Pt4

Computed at

2023-05-27 20:54:03.310026

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: agm005533332).

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 agm005533332
data_agm005533332
_cell_length_a     7.36585
_cell_length_b     7.36587
_cell_length_c     7.36592
_cell_angle_alpha  109.47139
_cell_angle_beta   109.47130
_cell_angle_gamma  109.47103
_cell_volume       307.64640
_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 0.12500 0.37500 0.25000 1.00000
  Pa2 Pa 0.62500 0.75000 0.87500 1.00000
  Pa3 Pa 0.87500 0.25000 0.62500 1.00000
  Pa4 Pa 0.25000 0.87500 0.12500 1.00000
  Pa5 Pa 0.75000 0.62500 0.37500 1.00000
  Pa6 Pa 0.37500 0.12500 0.75000 1.00000
  Pt1 Pt 0.33859 0.50000 1.00000 1.00000
  Pt2 Pt 0.50000 0.33859 0.50000 1.00000
  Pt3 Pt 0.00000 0.00000 0.33859 1.00000
  Pt4 Pt 0.66141 0.16141 0.16141 1.00000
  Pt5 Pt 0.00000 0.00000 0.83859 1.00000
  Pt6 Pt 0.16141 0.66141 0.66141 1.00000
  Pt7 Pt 0.83859 0.50000 1.00000 1.00000
  Pt8 Pt 0.50000 0.83859 0.50000 1.00000
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