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Pu2(ZrH3)3

Alexandria ALEX

Alex-ID: agm006205997 · Space group: P-1 (#2)

Basic Information

Formula
Pu2(ZrH3)3
Alex-ID
agm006205997
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
147.26
ų
Cell a
5.5156
Å
Cell b
5.5028
Å
Cell c
6.3838
Å
α angle
90.33
°
β angle
66.72
°
γ angle
121.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2(ZrH3)3
Pu
2.00 · 14.3%
Zr
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1805
eV/atom
Formation energy
-0.3842
eV/atom
Corrected total energy
-88.8441
eV
Raw total energy
-88.8441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0214
eV
DOS at Fermi level
14.0215
Total magnetisation
11.2827
μB

Additional Information

Prototype ID

A2B3C9_526_spg1

Decomposition

Pu2H5 ZrH2 Pu

Computed at

2024-02-07 05:55:53

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: agm006205997).

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 agm006205997
data_agm006205997
_cell_length_a     5.51558
_cell_length_b     5.50278
_cell_length_c     6.38380
_cell_angle_alpha  90.33373
_cell_angle_beta   66.72178
_cell_angle_gamma  121.20877
_cell_volume       147.26457
_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 0.57205 0.78849 0.62739 1.00000
  Pu2 Pu 0.42795 0.21151 0.37261 1.00000
  Zr1 Zr 0.20044 0.58658 0.21957 1.00000
  Zr2 Zr 0.00000 0.00000 0.00000 1.00000
  Zr3 Zr 0.79956 0.41342 0.78043 1.00000
  H1 H 0.80806 0.55013 0.47323 1.00000
  H2 H 0.57003 0.87713 0.28571 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.42997 0.12287 0.71429 1.00000
  H5 H 0.97919 0.86174 0.69925 1.00000
  H6 H 0.02081 0.13826 0.30075 1.00000
  H7 H 0.19194 0.44987 0.52677 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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