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PuInPt

Alexandria ALEX

Alex-ID: agm002155195 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
PuInPt
Alex-ID
agm002155195
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
202.21
ų
Cell a
4.1316
Å
Cell b
7.5176
Å
Cell c
7.5176
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuInPt
In
3.00 · 33.3%
Pt
3.00 · 33.3%
Pu
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6519
eV/atom
Corrected total energy
-75.4360
eV
Raw total energy
-75.4360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
50.8701
Total magnetisation
16.3040
μB

Additional Information

Prototype ID

ABC_11_spg189

Decomposition

PuInPt

Computed at

2018-07-19 06:55:10

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: agm002155195).

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 agm002155195
data_agm002155195
_cell_length_a     4.13156
_cell_length_b     7.51758
_cell_length_c     7.51758
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       202.20907
_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 0.50000 0.25117 0.00000 1.00000
  In2 In 0.50000 0.00000 0.25117 1.00000
  In3 In 0.50000 0.74883 0.74883 1.00000
  Pt1 Pt 0.50000 0.33333 0.66667 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  Pt3 Pt 0.50000 0.66667 0.33333 1.00000
  Pu1 Pu 0.00000 0.41225 0.41225 1.00000
  Pu2 Pu 0.00000 0.58775 0.00000 1.00000
  Pu3 Pu 0.00000 0.00000 0.58775 1.00000
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