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PuSc3Ir

Alexandria ALEX

Alex-ID: agm005835151 · Space group: C2/m (#12)

Basic Information

Formula
PuSc3Ir
Alex-ID
agm005835151
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
217.56
ų
Cell a
3.2464
Å
Cell b
7.9911
Å
Cell c
8.8245
Å
α angle
104.55
°
β angle
100.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuSc3Ir
Pu
2.00 · 20.0%
Sc
6.00 · 60.0%
Ir
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1321
eV/atom
Formation energy
-0.3858
eV/atom
Corrected total energy
-88.2327
eV
Raw total energy
-88.2327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
13.8348
Total magnetisation
12.6881
μB

Additional Information

Prototype ID

ABC3_1382_spg12

Decomposition

Sc44Ir7 Sc11Ir4 Pu

Computed at

2023-07-08 03:10:26.874735

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: agm005835151).

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 agm005835151
data_agm005835151
_cell_length_a     3.24635
_cell_length_b     7.99106
_cell_length_c     8.82448
_cell_angle_alpha  104.54974
_cell_angle_beta   100.58165
_cell_angle_gamma  90.00301
_cell_volume       217.55631
_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 0.81621 0.06301 0.88874 1.00000
  Pu2 Pu 0.01427 0.16160 0.28660 1.00000
  Sc1 Sc 0.61398 0.91849 0.48570 1.00000
  Sc2 Sc 0.21649 0.30610 0.68965 1.00000
  Sc3 Sc 0.41113 0.41478 0.07966 1.00000
  Sc4 Sc 0.23300 0.72480 0.72327 1.00000
  Sc5 Sc 0.41935 0.80986 0.09567 1.00000
  Sc6 Sc 0.59755 0.49989 0.45212 1.00000
  Ir1 Ir 0.01514 0.66883 0.28741 1.00000
  Ir2 Ir 0.81535 0.55578 0.88791 1.00000
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