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Pu(Cr3H)2

Alexandria ALEX

Alex-ID: agm098178149 · Space group: Amm2 (#38)

Basic Information

Formula
Pu(Cr3H)2
Alex-ID
agm098178149
Elements
3
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
105.15
ų
Cell a
3.9543
Å
Cell b
3.9636
Å
Cell c
8.0392
Å
α angle
75.58
°
β angle
119.44
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(Cr3H)2
Pu
1.00 · 11.1%
Cr
6.00 · 66.7%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3235
eV/atom
Formation energy
0.1732
eV/atom
Corrected total energy
-76.9933
eV
Raw total energy
-76.9933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
12.6583
Total magnetisation
4.6473
μB

Additional Information

Prototype ID

AB2C6_6253_spg8

Decomposition

Pu2H5 Pu Cr

Computed at

2025-04-29 17:03:29

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: agm098178149).

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 agm098178149
data_agm098178149
_cell_length_a     3.95427
_cell_length_b     3.96357
_cell_length_c     8.03922
_cell_angle_alpha  75.58483
_cell_angle_beta   119.43834
_cell_angle_gamma  89.99083
_cell_volume       105.14894
_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 0.34724 0.74255 0.09708 1.00000
  Cr1 Cr 0.64683 0.34176 0.89697 1.00000
  Cr2 Cr 0.21421 0.56045 0.46406 1.00000
  Cr3 Cr 0.02473 0.15600 0.27450 1.00000
  Cr4 Cr 0.92875 0.45186 0.67883 1.00000
  Cr5 Cr 0.72092 0.05699 0.47079 1.00000
  Cr6 Cr 0.44411 0.94375 0.69417 1.00000
  H1 H 0.19014 0.32123 0.94079 1.00000
  H2 H 0.98307 0.92540 0.73282 1.00000
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