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Ca2(PuSn)3

Alexandria ALEX

Alex-ID: agm009798174 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Ca2(PuSn)3
Alex-ID
agm009798174
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
469.57
ų
Cell a
9.1562
Å
Cell b
9.1562
Å
Cell c
6.4675
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2(PuSn)3
Ca
4.00 · 25.0%
Pu
6.00 · 37.5%
Sn
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1780
eV/atom
Formation energy
-0.2727
eV/atom
Corrected total energy
-122.3804
eV
Raw total energy
-122.3804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
65.1373
Total magnetisation
35.6613
μB

Additional Information

Prototype ID

A2B3C3_5_spg193

Decomposition

Pu2Sn Ca2Sn PuSn

Computed at

2024-03-23 14:54:28.861442

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: agm009798174).

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 agm009798174
data_agm009798174
_cell_length_a     9.15620
_cell_length_b     9.15620
_cell_length_c     6.46747
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       469.56507
_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
  Ca1 Ca 0.33333 0.66667 0.00000 1.00000
  Ca2 Ca 0.66667 0.33333 0.50000 1.00000
  Ca3 Ca 0.66667 0.33333 0.00000 1.00000
  Ca4 Ca 0.33333 0.66667 0.50000 1.00000
  Pu1 Pu 0.22955 0.22955 0.25000 1.00000
  Pu2 Pu 0.77045 0.00000 0.25000 1.00000
  Pu3 Pu 0.00000 0.77045 0.25000 1.00000
  Pu4 Pu 0.77045 0.77045 0.75000 1.00000
  Pu5 Pu 0.22955 0.00000 0.75000 1.00000
  Pu6 Pu 0.00000 0.22955 0.75000 1.00000
  Sn1 Sn 0.59482 0.59482 0.25000 1.00000
  Sn2 Sn 0.40518 0.00000 0.25000 1.00000
  Sn3 Sn 0.00000 0.40518 0.25000 1.00000
  Sn4 Sn 0.40518 0.40518 0.75000 1.00000
  Sn5 Sn 0.59482 0.00000 0.75000 1.00000
  Sn6 Sn 0.00000 0.59482 0.75000 1.00000
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