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Pu2Sc3H2

Alexandria ALEX

Alex-ID: agm006248282 · Space group: Pmna (#53)

Basic Information

Formula
Pu2Sc3H2
Alex-ID
agm006248282
Elements
3
Sites
14
Space group
Pmna (#53)
Crystal system
orthorhombic
Volume
229.00
ų
Cell a
3.4078
Å
Cell b
6.7106
Å
Cell c
10.0141
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Sc3H2
Pu
4.00 · 28.6%
Sc
6.00 · 42.9%
H
4.00 · 28.6%

Energy & Stability

Energy above hull
0.3872
eV/atom
Formation energy
0.0590
eV/atom
Corrected total energy
-107.4504
eV
Raw total energy
-107.4504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
18.8105
Total magnetisation
0.7570
μB

Additional Information

Prototype ID

A2B2C3_2393_spg2

Decomposition

ScH2 Pu Sc

Computed at

2024-02-20 22:43:53

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: agm006248282).

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 agm006248282
data_agm006248282
_cell_length_a     3.40776
_cell_length_b     6.71057
_cell_length_c     10.01414
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       229.00341
_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 0.25046 0.88719 0.00000 1.00000
  Pu2 Pu 0.75046 0.11281 0.50000 1.00000
  Pu3 Pu 0.74954 0.11281 0.00000 1.00000
  Pu4 Pu 0.24954 0.88719 0.50000 1.00000
  Sc1 Sc 0.25000 0.23091 0.25000 1.00000
  Sc2 Sc 0.75000 0.76909 0.25000 1.00000
  Sc3 Sc 0.75000 0.76909 0.75000 1.00000
  Sc4 Sc 0.25000 0.23091 0.75000 1.00000
  Sc5 Sc 0.50000 0.50000 0.00000 1.00000
  Sc6 Sc 0.00000 0.50000 0.50000 1.00000
  H1 H 0.50000 0.50000 0.36933 1.00000
  H2 H 0.00000 0.50000 0.13067 1.00000
  H3 H 0.50000 0.50000 0.63067 1.00000
  H4 H 0.00000 0.50000 0.86933 1.00000
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