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Pu2Hf5Mn2

Alexandria ALEX

Alex-ID: agm009771208 · Space group: C2/m (#12)

Basic Information

Formula
Pu2Hf5Mn2
Alex-ID
agm009771208
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
168.10
ų
Cell a
5.6416
Å
Cell b
5.6416
Å
Cell c
7.3988
Å
α angle
83.03
°
β angle
83.03
°
γ angle
46.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Hf5Mn2
Pu
2.00 · 22.2%
Hf
5.00 · 55.6%
Mn
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1838
eV/atom
Formation energy
0.0978
eV/atom
Corrected total energy
-95.8896
eV
Raw total energy
-95.8896
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
12.7157
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1918_spg12

Decomposition

HfMn2 Pu Hf

Computed at

2024-03-29 17:53:31

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: agm009771208).

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 agm009771208
data_agm009771208
_cell_length_a     5.64156
_cell_length_b     5.64156
_cell_length_c     7.39876
_cell_angle_alpha  83.02961
_cell_angle_beta   83.02961
_cell_angle_gamma  46.06697
_cell_volume       168.10121
_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 0.26889 0.26889 0.93761 1.00000
  Pu2 Pu 0.73111 0.73111 0.06239 1.00000
  Hf1 Hf 0.42419 0.42419 0.31421 1.00000
  Hf2 Hf 0.57581 0.57581 0.68579 1.00000
  Hf3 Hf 0.11900 0.11900 0.35516 1.00000
  Hf4 Hf 0.88100 0.88100 0.64484 1.00000
  Hf5 Hf 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.23507 0.23507 0.64494 1.00000
  Mn2 Mn 0.76493 0.76493 0.35506 1.00000
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