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PaPt4

Alexandria ALEX

Alex-ID: agm005544779 · Space group: Imma (#74)

Basic Information

Formula
PaPt4
Alex-ID
agm005544779
Elements
2
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
178.76
ų
Cell a
4.2411
Å
Cell b
5.8233
Å
Cell c
8.0847
Å
α angle
111.11
°
β angle
105.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaPt4
Pa
2.00 · 20.0%
Pt
8.00 · 80.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8456
eV/atom
Corrected total energy
-76.2473
eV
Raw total energy
-76.2473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0177
eV
DOS at Fermi level
3.5447
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_112_spg74

Decomposition

PaPt4

Computed at

2023-05-29 01:51:16.111892

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: agm005544779).

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 agm005544779
data_agm005544779
_cell_length_a     4.24107
_cell_length_b     5.82334
_cell_length_c     8.08470
_cell_angle_alpha  111.10915
_cell_angle_beta   105.20599
_cell_angle_gamma  90.00001
_cell_volume       178.75699
_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 0.88528 0.13528 0.77055 1.00000
  Pa2 Pa 0.11472 0.86472 0.22945 1.00000
  Pt1 Pt 0.09210 0.34210 0.18420 1.00000
  Pt2 Pt 0.90790 0.65790 0.81580 1.00000
  Pt3 Pt 0.50000 0.00000 0.00000 1.00000
  Pt4 Pt 0.50000 0.50000 0.00000 1.00000
  Pt5 Pt 0.69080 0.20710 0.38159 1.00000
  Pt6 Pt 0.30920 0.79290 0.61841 1.00000
  Pt7 Pt 0.30920 0.32551 0.61841 1.00000
  Pt8 Pt 0.69080 0.67449 0.38159 1.00000
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