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PaAl4H8Pt

Alexandria ALEX

Alex-ID: agm006974468 · Space group: P1 (#1)

Basic Information

Formula
PaAl4H8Pt
Alex-ID
agm006974468
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
139.98
ų
Cell a
5.1381
Å
Cell b
5.4466
Å
Cell c
5.9532
Å
α angle
64.91
°
β angle
71.98
°
γ angle
71.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaAl4H8Pt
Pa
1.00 · 7.1%
Al
4.00 · 28.6%
H
8.00 · 57.1%
Pt
1.00 · 7.1%

Energy & Stability

Energy above hull
0.1773
eV/atom
Formation energy
-0.2056
eV/atom
Corrected total energy
-59.3645
eV
Raw total energy
-59.3645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4447
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_279_spg1

Decomposition

Al21Pt8 Al2Pt AlH3 PaH3

Computed at

2024-01-28 10:53:36.385993

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: agm006974468).

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 agm006974468
data_agm006974468
_cell_length_a     5.13809
_cell_length_b     5.44664
_cell_length_c     5.95316
_cell_angle_alpha  64.91440
_cell_angle_beta   71.97597
_cell_angle_gamma  71.32395
_cell_volume       139.98300
_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 0.42763 0.43918 0.39042 1.00000
  Al1 Al 0.59638 0.76431 0.60722 1.00000
  Al2 Al 0.06730 0.47572 0.04826 1.00000
  Al3 Al 0.04220 0.01480 0.49993 1.00000
  Al4 Al 0.65131 0.02293 0.95296 1.00000
  H1 H 0.20455 0.89049 0.22402 1.00000
  H2 H 0.16789 0.30372 0.81506 1.00000
  H3 H 0.72674 0.06880 0.36973 1.00000
  H4 H 0.44369 0.26037 0.10738 1.00000
  H5 H 0.61206 0.40855 0.68803 1.00000
  H6 H 0.66610 0.74412 0.28096 1.00000
  H7 H 0.96946 0.66607 0.58573 1.00000
  H8 H 0.73306 0.50244 0.03023 1.00000
  Pt1 Pt 0.19163 0.93851 0.90007 1.00000
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