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PuAl(H4Pt)2

Alexandria ALEX

Alex-ID: agm007307914 · Space group: P-1 (#2)

Basic Information

Formula
PuAl(H4Pt)2
Alex-ID
agm007307914
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
112.74
ų
Cell a
4.4936
Å
Cell b
4.4232
Å
Cell c
6.6019
Å
α angle
103.70
°
β angle
88.46
°
γ angle
117.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuAl(H4Pt)2
Pu
1.00 · 8.3%
Al
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1142
eV/atom
Formation energy
-0.2843
eV/atom
Corrected total energy
-59.5830
eV
Raw total energy
-59.5830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
10.9237
Total magnetisation
5.3003
μB

Additional Information

Prototype ID

ABC2D8_379_spg2

Decomposition

PuH6Pt H2 AlPt

Computed at

2024-02-09 04:31:57

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: agm007307914).

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 agm007307914
data_agm007307914
_cell_length_a     4.49362
_cell_length_b     4.42322
_cell_length_c     6.60190
_cell_angle_alpha  103.70260
_cell_angle_beta   88.45939
_cell_angle_gamma  117.33777
_cell_volume       112.73693
_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
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  H1 H 0.72189 0.68149 0.74960 1.00000
  H2 H 0.59543 0.17302 0.72988 1.00000
  H3 H 0.16805 0.40768 0.86081 1.00000
  H4 H 0.27811 0.31851 0.25040 1.00000
  H5 H 0.40457 0.82698 0.27012 1.00000
  H6 H 0.83195 0.59232 0.13919 1.00000
  H7 H 0.74947 0.38059 0.45757 1.00000
  H8 H 0.25053 0.61941 0.54243 1.00000
  Pt1 Pt 0.60009 0.20156 0.20691 1.00000
  Pt2 Pt 0.39991 0.79844 0.79309 1.00000
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