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Pu11Sn9Pt4

Alexandria ALEX

Alex-ID: agm005716635 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Pu11Sn9Pt4
Alex-ID
agm005716635
Elements
3
Sites
24
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
591.06
ų
Cell a
4.0819
Å
Cell b
12.5293
Å
Cell c
12.5293
Å
α angle
112.72
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu11Sn9Pt4
Pu
11.00 · 45.8%
Sn
9.00 · 37.5%
Pt
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-0.5457
eV/atom
Corrected total energy
-231.1265
eV
Raw total energy
-231.1265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
90.1374
Total magnetisation
60.8384
μB

Additional Information

Prototype ID

A4B9C11_14_spg65

Decomposition

Pu2SnPt2 PuSn

Computed at

2023-07-11 17:17:57.310827

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: agm005716635).

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 agm005716635
data_agm005716635
_cell_length_a     4.08189
_cell_length_b     12.52926
_cell_length_c     12.52926
_cell_angle_alpha  112.72056
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       591.05995
_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 0.00000 0.59003 0.93857 1.00000
  Pu2 Pu 0.00000 0.40997 0.06143 1.00000
  Pu3 Pu 0.00000 0.93857 0.59003 1.00000
  Pu4 Pu 0.00000 0.06143 0.40997 1.00000
  Pu5 Pu 0.00000 0.62941 0.37059 1.00000
  Pu6 Pu 0.00000 0.37059 0.62941 1.00000
  Pu7 Pu 0.00000 0.84291 0.15709 1.00000
  Pu8 Pu 0.00000 0.15709 0.84291 1.00000
  Pu9 Pu 0.00000 0.00000 0.00000 1.00000
  Pu10 Pu 0.00000 0.69450 0.69450 1.00000
  Pu11 Pu 0.00000 0.30550 0.30550 1.00000
  Sn1 Sn 0.50000 0.63072 0.15529 1.00000
  Sn2 Sn 0.50000 0.36928 0.84471 1.00000
  Sn3 Sn 0.50000 0.15529 0.63072 1.00000
  Sn4 Sn 0.50000 0.84471 0.36928 1.00000
  Sn5 Sn 0.50000 0.78443 0.93065 1.00000
  Sn6 Sn 0.50000 0.21557 0.06935 1.00000
  Sn7 Sn 0.50000 0.93065 0.78443 1.00000
  Sn8 Sn 0.50000 0.06935 0.21557 1.00000
  Sn9 Sn 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.50000 0.55182 0.75464 1.00000
  Pt2 Pt 0.50000 0.44818 0.24536 1.00000
  Pt3 Pt 0.50000 0.75464 0.55182 1.00000
  Pt4 Pt 0.50000 0.24536 0.44818 1.00000
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