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Pu5Zr2V

Alexandria ALEX

Alex-ID: agm012223749 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Pu5Zr2V
Alex-ID
agm012223749
Elements
3
Sites
32
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
717.50
ų
Cell a
6.2376
Å
Cell b
10.4600
Å
Cell c
10.9971
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5Zr2V
Pu
20.00 · 62.5%
Zr
8.00 · 25.0%
V
4.00 · 12.5%

Energy & Stability

Energy above hull
0.2446
eV/atom
Formation energy
0.2446
eV/atom
Corrected total energy
-383.6723
eV
Raw total energy
-383.6723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
114.4653
Total magnetisation
-53.9952
μB

Additional Information

Prototype ID

AB2C5_256_spg55

Decomposition

Pu Zr V

Computed at

2024-06-28 14:42:45.388772

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: agm012223749).

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 agm012223749
data_agm012223749
_cell_length_a     6.23758
_cell_length_b     10.45996
_cell_length_c     10.99706
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       717.50135
_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 0.74039 0.25468 0.66439 1.00000
  Pu2 Pu 0.74039 0.74532 0.33561 1.00000
  Pu3 Pu 0.25961 0.24532 0.16439 1.00000
  Pu4 Pu 0.25961 0.75468 0.83561 1.00000
  Pu5 Pu 0.25961 0.74532 0.33561 1.00000
  Pu6 Pu 0.25961 0.25468 0.66439 1.00000
  Pu7 Pu 0.74039 0.75468 0.83561 1.00000
  Pu8 Pu 0.74039 0.24532 0.16439 1.00000
  Pu9 Pu 0.50000 0.24682 0.90479 1.00000
  Pu10 Pu 0.50000 0.75318 0.09521 1.00000
  Pu11 Pu 0.50000 0.25318 0.40479 1.00000
  Pu12 Pu 0.50000 0.74682 0.59521 1.00000
  Pu13 Pu 0.00000 0.25646 0.91086 1.00000
  Pu14 Pu 0.00000 0.74354 0.08914 1.00000
  Pu15 Pu 0.00000 0.24354 0.41086 1.00000
  Pu16 Pu 0.00000 0.75646 0.58914 1.00000
  Pu17 Pu 0.73978 0.00000 0.00000 1.00000
  Pu18 Pu 0.26022 0.50000 0.50000 1.00000
  Pu19 Pu 0.26022 0.00000 0.00000 1.00000
  Pu20 Pu 0.73978 0.50000 0.50000 1.00000
  Zr1 Zr 0.00000 0.00653 0.75217 1.00000
  Zr2 Zr 0.00000 0.99347 0.24783 1.00000
  Zr3 Zr 0.00000 0.49347 0.25217 1.00000
  Zr4 Zr 0.00000 0.50653 0.74783 1.00000
  Zr5 Zr 0.74641 0.00000 0.50000 1.00000
  Zr6 Zr 0.25359 0.50000 0.00000 1.00000
  Zr7 Zr 0.25359 0.00000 0.50000 1.00000
  Zr8 Zr 0.74641 0.50000 0.00000 1.00000
  V1 V 0.50000 0.50037 0.75988 1.00000
  V2 V 0.50000 0.49963 0.24012 1.00000
  V3 V 0.50000 0.99963 0.25988 1.00000
  V4 V 0.50000 0.00037 0.74012 1.00000
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