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SmPuCd6

Alexandria ALEX

Alex-ID: agm005805808 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
SmPuCd6
Alex-ID
agm005805808
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
198.02
ų
Cell a
5.0455
Å
Cell b
6.7168
Å
Cell c
6.7168
Å
α angle
119.55
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmPuCd6
Sm
1.00 · 12.5%
Pu
1.00 · 12.5%
Cd
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0590
eV/atom
Formation energy
-0.1507
eV/atom
Corrected total energy
-25.8024
eV
Raw total energy
-25.8024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
16.7187
Total magnetisation
6.1271
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

SmCd3 PuCd2 Sm11Cd45

Computed at

2023-07-24 17:05:17.953994

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: agm005805808).

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 agm005805808
data_agm005805808
_cell_length_a     5.04553
_cell_length_b     6.71677
_cell_length_c     6.71677
_cell_angle_alpha  119.55118
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       198.01806
_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
  Sm1 Sm 0.50000 0.91321 0.08679 1.00000
  Pu1 Pu 0.00000 0.58664 0.41336 1.00000
  Cd1 Cd 0.50000 0.92645 0.59209 1.00000
  Cd2 Cd 0.50000 0.40791 0.07355 1.00000
  Cd3 Cd 0.50000 0.41456 0.58544 1.00000
  Cd4 Cd 0.00000 0.56849 0.90547 1.00000
  Cd5 Cd 0.00000 0.09453 0.43151 1.00000
  Cd6 Cd 0.00000 0.08821 0.91179 1.00000
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