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PuFe(H4Pt)2

Alexandria ALEX

Alex-ID: agm007307937 · Space group: P-1 (#2)

Basic Information

Formula
PuFe(H4Pt)2
Alex-ID
agm007307937
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
108.83
ų
Cell a
4.4534
Å
Cell b
4.6659
Å
Cell c
6.0865
Å
α angle
92.85
°
β angle
96.22
°
γ angle
119.34
°

Composition

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

Energy & Stability

Energy above hull
0.1261
eV/atom
Formation energy
-0.1394
eV/atom
Corrected total energy
-62.5608
eV
Raw total energy
-62.5608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
13.2082
Total magnetisation
3.4718
μB

Additional Information

Prototype ID

ABC2D8_0_spg164

Decomposition

Fe11Pt13 PuH6Pt FeH Pu(H3Pt)4

Computed at

2024-03-16 03:09:21.122343

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: agm007307937).

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 agm007307937
data_agm007307937
_cell_length_a     4.45343
_cell_length_b     4.66587
_cell_length_c     6.08648
_cell_angle_alpha  92.84649
_cell_angle_beta   96.21612
_cell_angle_gamma  119.34092
_cell_volume       108.82713
_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
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  H1 H 0.66784 0.97018 0.79820 1.00000
  H2 H 0.11200 0.78480 0.83135 1.00000
  H3 H 0.32581 0.25277 0.86488 1.00000
  H4 H 0.33216 0.02982 0.20180 1.00000
  H5 H 0.88800 0.21520 0.16865 1.00000
  H6 H 0.67419 0.74723 0.13512 1.00000
  H7 H 0.36617 0.64540 0.46526 1.00000
  H8 H 0.63383 0.35460 0.53474 1.00000
  Pt1 Pt 0.22654 0.61927 0.19773 1.00000
  Pt2 Pt 0.77346 0.38073 0.80227 1.00000
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