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Pu5(ScH)2

Alexandria ALEX

Alex-ID: agm006542597 · Space group: Cc (#9)

Basic Information

Formula
Pu5(ScH)2
Alex-ID
agm006542597
Elements
3
Sites
18
Space group
Cc (#9)
Crystal system
monoclinic
Volume
321.53
ų
Cell a
7.8670
Å
Cell b
7.8670
Å
Cell c
5.3336
Å
α angle
80.99
°
β angle
80.99
°
γ angle
85.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5(ScH)2
Pu
10.00 · 55.6%
Sc
4.00 · 22.2%
H
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2719
eV/atom
Formation energy
0.0167
eV/atom
Corrected total energy
-181.3047
eV
Raw total energy
-181.3047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
38.7845
Total magnetisation
-11.0768
μB

Additional Information

Prototype ID

A2B2C5_218_spg46

Decomposition

ScH2 Pu Sc

Computed at

2024-03-04 05:20:22.258370

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: agm006542597).

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 agm006542597
data_agm006542597
_cell_length_a     7.86696
_cell_length_b     7.86696
_cell_length_c     5.33364
_cell_angle_alpha  80.99233
_cell_angle_beta   80.99233
_cell_angle_gamma  85.57521
_cell_volume       321.53300
_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 0.23389 0.32582 0.70869 1.00000
  Pu2 Pu 0.74759 0.78969 0.52628 1.00000
  Pu3 Pu 0.32582 0.23389 0.20869 1.00000
  Pu4 Pu 0.78969 0.74759 0.02628 1.00000
  Pu5 Pu 0.99694 0.17782 0.31589 1.00000
  Pu6 Pu 0.04360 0.86669 0.50379 1.00000
  Pu7 Pu 0.17782 0.99694 0.81589 1.00000
  Pu8 Pu 0.86669 0.04360 0.00379 1.00000
  Pu9 Pu 0.41374 0.57164 0.73711 1.00000
  Pu10 Pu 0.57164 0.41374 0.23711 1.00000
  Sc1 Sc 0.85564 0.42036 0.73391 1.00000
  Sc2 Sc 0.11300 0.57393 0.19037 1.00000
  Sc3 Sc 0.42036 0.85564 0.23391 1.00000
  Sc4 Sc 0.57393 0.11300 0.69037 1.00000
  H1 H 0.88042 0.45667 0.11677 1.00000
  H2 H 0.45667 0.88042 0.61677 1.00000
  H3 H 0.75027 0.28227 0.50321 1.00000
  H4 H 0.28227 0.75027 0.00321 1.00000
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