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Pu2ZrIn3

Alexandria ALEX

Alex-ID: agm003440146 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Pu2ZrIn3
Alex-ID
agm003440146
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
307.51
ų
Cell a
6.1951
Å
Cell b
6.1951
Å
Cell c
9.2520
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2ZrIn3
Pu
4.00 · 33.3%
Zr
2.00 · 16.7%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1124
eV/atom
Formation energy
-0.0993
eV/atom
Corrected total energy
-92.2336
eV
Raw total energy
-92.2336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
35.0975
Total magnetisation
22.5496
μB

Additional Information

Prototype ID

AB2C3_9_spg194

Decomposition

ZrIn PuIn

Computed at

2022-02-15 22:15:13.934735

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: agm003440146).

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 agm003440146
data_agm003440146
_cell_length_a     6.19512
_cell_length_b     6.19512
_cell_length_c     9.25198
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       307.51380
_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 0.66667 0.33333 0.42957 1.00000
  Pu2 Pu 0.33333 0.66667 0.57043 1.00000
  Pu3 Pu 0.33333 0.66667 0.92957 1.00000
  Pu4 Pu 0.66667 0.33333 0.07043 1.00000
  Zr1 Zr 0.00000 0.00000 0.50000 1.00000
  Zr2 Zr 0.00000 0.00000 0.00000 1.00000
  In1 In 0.17398 0.34795 0.25000 1.00000
  In2 In 0.34795 0.17398 0.75000 1.00000
  In3 In 0.82602 0.65205 0.75000 1.00000
  In4 In 0.17398 0.82602 0.25000 1.00000
  In5 In 0.82602 0.17398 0.75000 1.00000
  In6 In 0.65205 0.82602 0.25000 1.00000
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