Navigation

HEAS Data Platform · Materials Science Database

PuFeH3

Alexandria ALEX

Alex-ID: agm002280205 · Space group: Cmcm (#63)

Basic Information

Formula
PuFeH3
Alex-ID
agm002280205
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
94.73
ų
Cell a
3.7899
Å
Cell b
4.2608
Å
Cell c
6.1647
Å
α angle
90.00
°
β angle
107.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuFeH3
H
6.00 · 60.0%
Fe
2.00 · 20.0%
Pu
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1205
eV/atom
Formation energy
-0.2666
eV/atom
Corrected total energy
-67.6939
eV
Raw total energy
-67.6939
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
13.1271
Total magnetisation
-0.0018
μB

Additional Information

Prototype ID

ABC3_15_spg11

Decomposition

Fe PuH3

Computed at

2018-12-21 11:23:11

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: agm002280205).

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 agm002280205
data_agm002280205
_cell_length_a     3.78988
_cell_length_b     4.26082
_cell_length_c     6.16474
_cell_angle_alpha  90.00000
_cell_angle_beta   107.90532
_cell_angle_gamma  90.00000
_cell_volume       94.72680
_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
  H1 H 0.68827 0.00284 0.37666 1.00000
  H2 H 0.31175 0.99712 0.62338 1.00000
  H3 H 0.31175 0.50288 0.62338 1.00000
  H4 H 0.68827 0.49716 0.37666 1.00000
  H5 H 0.06001 0.25000 0.12012 1.00000
  H6 H 0.94000 0.75000 0.87988 1.00000
  Fe1 Fe 0.57693 0.25000 0.15410 1.00000
  Fe2 Fe 0.42299 0.75000 0.84578 1.00000
  Pu1 Pu 0.86359 0.25000 0.72708 1.00000
  Pu2 Pu 0.13643 0.75000 0.27297 1.00000
Get direct link