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Pu4V

Alexandria ALEX

Alex-ID: agm010141597 · Space group: Ima2 (#46)

Basic Information

Formula
Pu4V
Alex-ID
agm010141597
Elements
2
Sites
10
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
177.86
ų
Cell a
7.7805
Å
Cell b
7.7805
Å
Cell c
7.7805
Å
α angle
146.32
°
β angle
136.70
°
γ angle
55.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4V
Pu
8.00 · 80.0%
V
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2581
eV/atom
Formation energy
0.2581
eV/atom
Corrected total energy
-130.3117
eV
Raw total energy
-130.3117
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
24.2576
Total magnetisation
9.8123
μB

Additional Information

Prototype ID

AB4_659_spg74

Decomposition

V Pu

Computed at

2024-03-19 21:32:08

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: agm010141597).

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 agm010141597
data_agm010141597
_cell_length_a     7.78053
_cell_length_b     7.78053
_cell_length_c     7.78053
_cell_angle_alpha  146.31551
_cell_angle_beta   136.69920
_cell_angle_gamma  55.95337
_cell_volume       177.86054
_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 0.00644 0.84888 0.65756 1.00000
  Pu2 Pu 0.79616 0.34819 0.94797 1.00000
  Pu3 Pu 0.33482 0.28229 0.55253 1.00000
  Pu4 Pu 0.43644 0.47026 0.46618 1.00000
  Pu5 Pu 0.27025 0.71771 0.05253 1.00000
  Pu6 Pu 0.99592 0.52974 0.96618 1.00000
  Pu7 Pu 0.59979 0.65181 0.44797 1.00000
  Pu8 Pu 0.80868 0.15112 0.15756 1.00000
  V1 V 0.60791 0.93072 0.17719 1.00000
  V2 V 0.24648 0.06928 0.67719 1.00000
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