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PuSc3In4

Alexandria ALEX

Alex-ID: agm005960740 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
PuSc3In4
Alex-ID
agm005960740
Elements
3
Sites
16
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
378.80
ų
Cell a
5.3673
Å
Cell b
6.8230
Å
Cell c
10.3438
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuSc3In4
Sc
6.00 · 37.5%
In
8.00 · 50.0%
Pu
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0413
eV/atom
Formation energy
-0.3151
eV/atom
Corrected total energy
-93.8511
eV
Raw total energy
-93.8511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
23.6482
Total magnetisation
12.7082
μB

Additional Information

Prototype ID

AB3C4_266_spg51

Decomposition

PuScIn2 PuSc4In5

Computed at

2023-10-04 23:44:01.671613

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: agm005960740).

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 agm005960740
data_agm005960740
_cell_length_a     5.36731
_cell_length_b     6.82299
_cell_length_c     10.34380
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       378.80159
_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
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.00000 0.50000 1.00000
  Sc3 Sc 0.62084 0.00000 0.75000 1.00000
  Sc4 Sc 0.37916 0.00000 0.25000 1.00000
  Sc5 Sc 0.61381 0.50000 0.75000 1.00000
  Sc6 Sc 0.38619 0.50000 0.25000 1.00000
  In1 In 0.50000 0.76389 0.00000 1.00000
  In2 In 0.50000 0.76389 0.50000 1.00000
  In3 In 0.50000 0.23611 0.00000 1.00000
  In4 In 0.50000 0.23611 0.50000 1.00000
  In5 In 0.11884 0.76415 0.75000 1.00000
  In6 In 0.88116 0.76415 0.25000 1.00000
  In7 In 0.88116 0.23585 0.25000 1.00000
  In8 In 0.11884 0.23585 0.75000 1.00000
  Pu1 Pu 0.00000 0.50000 0.00000 1.00000
  Pu2 Pu 0.00000 0.50000 0.50000 1.00000
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