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Pu2Hf3Cr2

Alexandria ALEX

Alex-ID: agm009762344 · Space group: C2/m (#12)

Basic Information

Formula
Pu2Hf3Cr2
Alex-ID
agm009762344
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
135.96
ų
Cell a
5.7952
Å
Cell b
5.7952
Å
Cell c
7.5871
Å
α angle
78.68
°
β angle
78.68
°
γ angle
33.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Hf3Cr2
Pu
2.00 · 28.6%
Hf
3.00 · 42.9%
Cr
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2419
eV/atom
Formation energy
0.1901
eV/atom
Corrected total energy
-76.4400
eV
Raw total energy
-76.4400
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
12.4433
Total magnetisation
6.9910
μB

Additional Information

Prototype ID

A2B2C3_22_spg12

Decomposition

HfCr2 Pu Hf

Computed at

2024-03-24 23:50:01.364133

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: agm009762344).

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 agm009762344
data_agm009762344
_cell_length_a     5.79518
_cell_length_b     5.79518
_cell_length_c     7.58710
_cell_angle_alpha  78.68293
_cell_angle_beta   78.68293
_cell_angle_gamma  33.03179
_cell_volume       135.95537
_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 0.24690 0.24690 0.84113 1.00000
  Pu2 Pu 0.75310 0.75310 0.15887 1.00000
  Hf1 Hf 0.50000 0.50000 0.00000 1.00000
  Hf2 Hf 0.62698 0.62698 0.57064 1.00000
  Hf3 Hf 0.37302 0.37302 0.42936 1.00000
  Cr1 Cr 0.06725 0.06725 0.28703 1.00000
  Cr2 Cr 0.93275 0.93275 0.71297 1.00000
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