Navigation

HEAS Data Platform · Materials Science Database

Pu6CrNi2H

Alexandria ALEX

Alex-ID: agm007256304 · Space group: P-1 (#2)

Basic Information

Formula
Pu6CrNi2H
Alex-ID
agm007256304
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
176.78
ų
Cell a
5.3154
Å
Cell b
5.9046
Å
Cell c
7.6957
Å
α angle
68.97
°
β angle
56.03
°
γ angle
63.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu6CrNi2H
Pu
6.00 · 60.0%
Cr
1.00 · 10.0%
Ni
2.00 · 20.0%
H
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2112
eV/atom
Formation energy
0.0607
eV/atom
Corrected total energy
-109.8153
eV
Raw total energy
-109.8153
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
27.7971
Total magnetisation
9.5810
μB

Additional Information

Prototype ID

ABC2D6_2249_spg2

Decomposition

PuNi2 Pu2H5 Pu Cr

Computed at

2024-03-26 18:51:00

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: agm007256304).

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 agm007256304
data_agm007256304
_cell_length_a     5.31539
_cell_length_b     5.90464
_cell_length_c     7.69574
_cell_angle_alpha  68.96635
_cell_angle_beta   56.03208
_cell_angle_gamma  63.09221
_cell_volume       176.78329
_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 0.45955 0.09923 0.83846 1.00000
  Pu2 Pu 0.97244 0.85478 0.37158 1.00000
  Pu3 Pu 0.55594 0.31167 0.17651 1.00000
  Pu4 Pu 0.44406 0.68833 0.82349 1.00000
  Pu5 Pu 0.02756 0.14522 0.62842 1.00000
  Pu6 Pu 0.54045 0.90077 0.16154 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.98917 0.58356 0.82500 1.00000
  Ni2 Ni 0.01083 0.41644 0.17500 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
Get direct link