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Pu2Hf3UAs6

Alexandria ALEX

Alex-ID: agm044436483 · Space group: C2/m (#12)

Basic Information

Formula
Pu2Hf3UAs6
Alex-ID
agm044436483
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
265.18
ų
Cell a
6.8295
Å
Cell b
6.8295
Å
Cell c
6.9438
Å
α angle
80.58
°
β angle
99.42
°
γ angle
60.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Hf3UAs6
Pu
2.00 · 16.7%
Hf
3.00 · 25.0%
U
1.00 · 8.3%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-1.0082
eV/atom
Corrected total energy
-109.8085
eV
Raw total energy
-109.8085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
26.5129
Total magnetisation
13.0880
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

HfUAs2 PuHfAs2

Computed at

2024-12-02 20:47:15

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: agm044436483).

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 agm044436483
data_agm044436483
_cell_length_a     6.82951
_cell_length_b     6.82951
_cell_length_c     6.94380
_cell_angle_alpha  80.57590
_cell_angle_beta   99.42410
_cell_angle_gamma  60.05029
_cell_volume       265.17513
_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 0.33352 0.33352 0.50000 1.00000
  Pu2 Pu 0.66648 0.66648 0.50000 1.00000
  Hf1 Hf 0.16823 0.16823 0.00000 1.00000
  Hf2 Hf 0.83177 0.83177 0.00000 1.00000
  Hf3 Hf 0.50000 0.50000 0.00000 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  As1 As 0.42087 0.91058 0.76808 1.00000
  As2 As 0.24163 0.75837 0.23176 1.00000
  As3 As 0.57913 0.08942 0.23192 1.00000
  As4 As 0.08942 0.57913 0.76808 1.00000
  As5 As 0.75837 0.24163 0.76824 1.00000
  As6 As 0.91058 0.42087 0.23192 1.00000
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