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Pu3(In2Ag)2

Alexandria ALEX

Alex-ID: agm005673905 · Space group: C2/m (#12)

Basic Information

Formula
Pu3(In2Ag)2
Alex-ID
agm005673905
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
211.79
ų
Cell a
5.1455
Å
Cell b
5.9972
Å
Cell c
8.0228
Å
α angle
83.00
°
β angle
71.30
°
γ angle
64.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3(In2Ag)2
Pu
3.00 · 33.3%
In
4.00 · 44.4%
Ag
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0006
eV/atom
Formation energy
-0.1673
eV/atom
Corrected total energy
-61.2830
eV
Raw total energy
-61.2830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
24.9753
Total magnetisation
17.2962
μB

Additional Information

Prototype ID

A2B3C4_139_spg2

Decomposition

PuInAg PuIn PuIn3

Computed at

2023-06-26 16:16:28.669727

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: agm005673905).

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 agm005673905
data_agm005673905
_cell_length_a     5.14554
_cell_length_b     5.99715
_cell_length_c     8.02282
_cell_angle_alpha  82.99993
_cell_angle_beta   71.29586
_cell_angle_gamma  64.59595
_cell_volume       211.78747
_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 0.33572 0.66182 0.66674 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  Pu3 Pu 0.66428 0.33818 0.33326 1.00000
  In1 In 0.28619 0.37303 0.05460 1.00000
  In2 In 0.71381 0.62697 0.94540 1.00000
  In3 In 0.06375 0.26372 0.60879 1.00000
  In4 In 0.93625 0.73628 0.39121 1.00000
  Ag1 Ag 0.38920 0.94204 0.27956 1.00000
  Ag2 Ag 0.61080 0.05796 0.72044 1.00000
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