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Pu2ScAs3

Alexandria ALEX

Alex-ID: agm005652819 · Space group: I4/mmm (#139)

Basic Information

Formula
Pu2ScAs3
Alex-ID
agm005652819
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
141.63
ų
Cell a
9.0204
Å
Cell b
9.0204
Å
Cell c
9.0204
Å
α angle
153.92
°
β angle
153.92
°
γ angle
37.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2ScAs3
Pu
2.00 · 33.3%
Sc
1.00 · 16.7%
As
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0317
eV/atom
Formation energy
-1.1063
eV/atom
Corrected total energy
-55.5820
eV
Raw total energy
-55.5820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
18.8381
Total magnetisation
9.9247
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

ScAs PuAs

Computed at

2023-09-03 04:54:32.167343

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: agm005652819).

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 agm005652819
data_agm005652819
_cell_length_a     9.02040
_cell_length_b     9.02040
_cell_length_c     9.02040
_cell_angle_alpha  153.92206
_cell_angle_beta   153.92206
_cell_angle_gamma  37.21289
_cell_volume       141.62967
_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 0.66569 0.66569 0.00000 1.00000
  Pu2 Pu 0.33431 0.33431 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.83715 0.83715 0.00000 1.00000
  As3 As 0.16285 0.16285 0.00000 1.00000
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