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Pu3HfSe6

Alexandria ALEX

Alex-ID: agm003575331 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Pu3HfSe6
Alex-ID
agm003575331
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
542.38
ų
Cell a
6.8958
Å
Cell b
8.9501
Å
Cell c
8.9501
Å
α angle
100.92
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3HfSe6
Pu
6.00 · 30.0%
Hf
2.00 · 10.0%
Se
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1855
eV/atom
Formation energy
-1.3124
eV/atom
Corrected total energy
-174.0330
eV
Raw total energy
-174.0330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
73.7799
Total magnetisation
-11.2062
μB

Additional Information

Prototype ID

AB3C6_331_spg36

Decomposition

Pu3Se4 HfSe2

Computed at

2022-04-01 17:23:28.263233

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: agm003575331).

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 agm003575331
data_agm003575331
_cell_length_a     6.89577
_cell_length_b     8.95011
_cell_length_c     8.95011
_cell_angle_alpha  100.92069
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       542.37877
_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 0.48744 0.91630 0.71422 1.00000
  Pu2 Pu 0.98744 0.71422 0.91630 1.00000
  Pu3 Pu 0.38122 0.39691 0.60309 1.00000
  Pu4 Pu 0.88122 0.60309 0.39691 1.00000
  Pu5 Pu 0.98744 0.08370 0.28578 1.00000
  Pu6 Pu 0.48744 0.28578 0.08370 1.00000
  Hf1 Hf 0.00475 0.15897 0.84103 1.00000
  Hf2 Hf 0.50475 0.84103 0.15897 1.00000
  Se1 Se 0.18528 0.69077 0.63149 1.00000
  Se2 Se 0.68528 0.63149 0.69077 1.00000
  Se3 Se 0.17151 0.41525 0.90950 1.00000
  Se4 Se 0.67151 0.90950 0.41525 1.00000
  Se5 Se 0.25004 0.00676 0.99324 1.00000
  Se6 Se 0.66088 0.23146 0.76854 1.00000
  Se7 Se 0.16088 0.76854 0.23146 1.00000
  Se8 Se 0.75004 0.99324 0.00676 1.00000
  Se9 Se 0.17151 0.09050 0.58475 1.00000
  Se10 Se 0.67151 0.58475 0.09050 1.00000
  Se11 Se 0.18528 0.36851 0.30923 1.00000
  Se12 Se 0.68528 0.30923 0.36851 1.00000
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