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Pu6As5H

Alexandria ALEX

Alex-ID: agm003676724 · Space group: C2/m (#12)

Basic Information

Formula
Pu6As5H
Alex-ID
agm003676724
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
287.10
ų
Cell a
7.0844
Å
Cell b
7.0407
Å
Cell c
7.0549
Å
α angle
60.07
°
β angle
80.32
°
γ angle
70.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu6As5H
Pu
6.00 · 50.0%
As
5.00 · 41.7%
H
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0950
eV/atom
Formation energy
-0.8395
eV/atom
Corrected total energy
-122.5527
eV
Raw total energy
-122.5527
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
52.4900
Total magnetisation
31.9398
μB

Additional Information

Prototype ID

AB5C6_30_spg12

Decomposition

Pu2AsH3 Pu4As3 PuAs

Computed at

2022-04-09 23:00:11.010601

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: agm003676724).

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 agm003676724
data_agm003676724
_cell_length_a     7.08442
_cell_length_b     7.04066
_cell_length_c     7.05490
_cell_angle_alpha  60.06676
_cell_angle_beta   80.31530
_cell_angle_gamma  70.29770
_cell_volume       287.09914
_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 0.76046 0.07854 0.31722 1.00000
  Pu2 Pu 0.23954 0.60423 0.31722 1.00000
  Pu3 Pu 0.24813 0.23570 1.00000 1.00000
  Pu4 Pu 0.75187 0.76430 0.00000 1.00000
  Pu5 Pu 0.76046 0.39577 0.68278 1.00000
  Pu6 Pu 0.23954 0.92146 0.68278 1.00000
  As1 As 0.50000 0.17616 0.64768 1.00000
  As2 As 1.00000 0.33504 0.32991 1.00000
  As3 As 0.50000 0.50000 0.00000 1.00000
  As4 As 0.00000 0.66496 0.67009 1.00000
  As5 As 0.50000 0.82384 0.35232 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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