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PuFe2CuH

Alexandria ALEX

Alex-ID: agm007304567 · Space group: Cmcm (#63)

Basic Information

Formula
PuFe2CuH
Alex-ID
agm007304567
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
137.64
ų
Cell a
5.3730
Å
Cell b
5.3730
Å
Cell c
7.1478
Å
α angle
90.00
°
β angle
90.00
°
γ angle
138.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuFe2CuH
Pu
2.00 · 20.0%
Fe
4.00 · 40.0%
Cu
2.00 · 20.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3617
eV/atom
Formation energy
0.2033
eV/atom
Corrected total energy
-75.2813
eV
Raw total energy
-75.2813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
31.9894
Total magnetisation
19.8154
μB

Additional Information

Prototype ID

ABCD2_24_spg63

Decomposition

PuFe2 Pu2H5 Cu Fe

Computed at

2024-07-09 23:01:14.691030

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: agm007304567).

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 agm007304567
data_agm007304567
_cell_length_a     5.37298
_cell_length_b     5.37298
_cell_length_c     7.14782
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  138.16280
_cell_volume       137.63860
_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 0.54061 0.45939 0.75000 1.00000
  Pu2 Pu 0.45939 0.54061 0.25000 1.00000
  Fe1 Fe 0.82267 0.17733 0.56770 1.00000
  Fe2 Fe 0.17733 0.82267 0.43230 1.00000
  Fe3 Fe 0.82267 0.17733 0.93230 1.00000
  Fe4 Fe 0.17733 0.82267 0.06770 1.00000
  Cu1 Cu 0.25767 0.74233 0.75000 1.00000
  Cu2 Cu 0.74233 0.25767 0.25000 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
  H2 H 0.00000 0.00000 0.00000 1.00000
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