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PuHf3(ScAs3)2

Alexandria ALEX

Alex-ID: agm040355912 · Space group: C2/m (#12)

Basic Information

Formula
PuHf3(ScAs3)2
Alex-ID
agm040355912
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
250.64
ų
Cell a
8.7125
Å
Cell b
8.7125
Å
Cell c
7.8195
Å
α angle
76.57
°
β angle
103.43
°
γ angle
154.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuHf3(ScAs3)2
Pu
1.00 · 8.3%
Hf
3.00 · 25.0%
Sc
2.00 · 16.7%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-1.1483
eV/atom
Corrected total energy
-98.5317
eV
Raw total energy
-98.5317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
12.7088
Total magnetisation
5.3073
μB

Additional Information

Prototype ID

AB2C3D6_598_spg1

Decomposition

HfSc3As4 HfAs PuHfAs2

Computed at

2025-04-01 18:49:10

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: agm040355912).

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 agm040355912
data_agm040355912
_cell_length_a     8.71254
_cell_length_b     8.71254
_cell_length_c     7.81954
_cell_angle_alpha  76.56544
_cell_angle_beta   103.43456
_cell_angle_gamma  154.22806
_cell_volume       250.64050
_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 0.50000 0.50000 0.50000 1.00000
  Hf1 Hf 0.50000 0.50000 0.00000 1.00000
  Hf2 Hf 0.83415 0.16585 0.66880 1.00000
  Hf3 Hf 0.16585 0.83415 0.33120 1.00000
  Sc1 Sc 0.83167 0.16833 0.16478 1.00000
  Sc2 Sc 0.16833 0.83167 0.83522 1.00000
  As1 As 0.32867 0.67133 0.41615 1.00000
  As2 As 0.66628 0.33372 0.08408 1.00000
  As3 As 0.67133 0.32867 0.58385 1.00000
  As4 As 0.00057 0.99943 0.76157 1.00000
  As5 As 0.99943 0.00057 0.23843 1.00000
  As6 As 0.33372 0.66628 0.91592 1.00000
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