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Ca2Sm3Pu2

Alexandria ALEX

Alex-ID: agm012298620 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Sm3Pu2
Alex-ID
agm012298620
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
235.79
ų
Cell a
6.5751
Å
Cell b
6.5751
Å
Cell c
10.2369
Å
α angle
88.99
°
β angle
88.99
°
γ angle
32.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Sm3Pu2
Ca
2.00 · 28.6%
Sm
3.00 · 42.9%
Pu
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1936
eV/atom
Formation energy
0.1936
eV/atom
Corrected total energy
-45.4831
eV
Raw total energy
-45.4831
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
21.4662
Total magnetisation
12.1742
μB

Additional Information

Prototype ID

A2B2C3_1620_spg12

Decomposition

Ca Sm Pu

Computed at

2024-06-28 22:50:10.513120

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: agm012298620).

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 agm012298620
data_agm012298620
_cell_length_a     6.57514
_cell_length_b     6.57514
_cell_length_c     10.23689
_cell_angle_alpha  88.98909
_cell_angle_beta   88.98909
_cell_angle_gamma  32.19912
_cell_volume       235.78750
_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 0.73233 0.73233 0.82872 1.00000
  Ca2 Ca 0.26767 0.26767 0.17128 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.46908 0.46908 0.70823 1.00000
  Sm3 Sm 0.53092 0.53092 0.29177 1.00000
  Pu1 Pu 0.85196 0.85196 0.47430 1.00000
  Pu2 Pu 0.14804 0.14804 0.52570 1.00000
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