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Pu2InPt2

Alexandria ALEX

Alex-ID: agm002217331 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pu2InPt2
Alex-ID
agm002217331
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
188.45
ų
Cell a
4.1546
Å
Cell b
5.7900
Å
Cell c
8.7023
Å
α angle
104.29
°
β angle
90.00
°
γ angle
111.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2InPt2
In
2.00 · 20.0%
Pt
4.00 · 40.0%
Pu
4.00 · 40.0%

Energy & Stability

Energy above hull
0.5084
eV/atom
Formation energy
-0.1981
eV/atom
Corrected total energy
-89.2004
eV
Raw total energy
-89.2004
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
24.4933
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2_414_spg166

Decomposition

Pu2InPt2

Computed at

2018-07-12 00:12:12

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: agm002217331).

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 agm002217331
data_agm002217331
_cell_length_a     4.15464
_cell_length_b     5.79000
_cell_length_c     8.70229
_cell_angle_alpha  104.28764
_cell_angle_beta   90.00000
_cell_angle_gamma  111.02509
_cell_volume       188.44665
_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
  In1 In 0.75000 0.00000 0.25000 1.00000
  In2 In 0.25000 0.00000 0.75000 1.00000
  Pt1 Pt 0.14629 0.79259 0.02746 1.00000
  Pt2 Pt 0.35371 0.20741 0.47254 1.00000
  Pt3 Pt 0.85371 0.20741 0.97254 1.00000
  Pt4 Pt 0.64629 0.79259 0.52746 1.00000
  Pu1 Pu 0.04191 0.58381 0.31723 1.00000
  Pu2 Pu 0.45809 0.41619 0.18277 1.00000
  Pu3 Pu 0.95809 0.41619 0.68277 1.00000
  Pu4 Pu 0.54191 0.58381 0.81723 1.00000
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