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SrPu(H3Os)2

Alexandria ALEX

Alex-ID: agm007472578 · Space group: C2/c (#15)

Basic Information

Formula
SrPu(H3Os)2
Alex-ID
agm007472578
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
226.55
ų
Cell a
6.3579
Å
Cell b
6.3579
Å
Cell c
6.1536
Å
α angle
79.56
°
β angle
79.56
°
γ angle
107.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPu(H3Os)2
Sr
2.00 · 10.0%
Pu
2.00 · 10.0%
H
12.00 · 60.0%
Os
4.00 · 20.0%

Energy & Stability

Energy above hull
0.3157
eV/atom
Formation energy
-0.1798
eV/atom
Corrected total energy
-119.4354
eV
Raw total energy
-119.4354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
26.0014
Total magnetisation
10.4532
μB

Additional Information

Prototype ID

ABC2D6_120_spg15

Decomposition

Sr2H6Os PuH3 Os

Computed at

2024-07-09 20:25:19.083477

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: agm007472578).

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 agm007472578
data_agm007472578
_cell_length_a     6.35792
_cell_length_b     6.35792
_cell_length_c     6.15357
_cell_angle_alpha  79.56166
_cell_angle_beta   79.56166
_cell_angle_gamma  107.01870
_cell_volume       226.54624
_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
  Sr1 Sr 0.43891 0.56109 0.75000 1.00000
  Sr2 Sr 0.56109 0.43891 0.25000 1.00000
  Pu1 Pu 0.85085 0.14915 0.75000 1.00000
  Pu2 Pu 0.14915 0.85085 0.25000 1.00000
  H1 H 0.46023 0.91290 0.86766 1.00000
  H2 H 0.08710 0.53977 0.63234 1.00000
  H3 H 0.53977 0.08710 0.13234 1.00000
  H4 H 0.91290 0.46023 0.36766 1.00000
  H5 H 0.13587 0.19979 0.97589 1.00000
  H6 H 0.80021 0.86413 0.52411 1.00000
  H7 H 0.86413 0.80021 0.02411 1.00000
  H8 H 0.19979 0.13587 0.47589 1.00000
  H9 H 0.53147 0.25380 0.67091 1.00000
  H10 H 0.74620 0.46853 0.82909 1.00000
  H11 H 0.46853 0.74620 0.32909 1.00000
  H12 H 0.25380 0.53147 0.17091 1.00000
  Os1 Os 0.00838 0.32949 0.16255 1.00000
  Os2 Os 0.67051 0.99162 0.33745 1.00000
  Os3 Os 0.99162 0.67051 0.83745 1.00000
  Os4 Os 0.32949 0.00838 0.66255 1.00000
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