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Sm2Er6Pu

Alexandria ALEX

Alex-ID: agm005684046 · Space group: P-1 (#2)

Basic Information

Formula
Sm2Er6Pu
Alex-ID
agm005684046
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
554.64
ų
Cell a
6.1116
Å
Cell b
10.5238
Å
Cell c
9.3055
Å
α angle
108.15
°
β angle
102.69
°
γ angle
84.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Er6Pu
Sm
4.00 · 22.2%
Er
12.00 · 66.7%
Pu
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0572
eV/atom
Formation energy
0.0527
eV/atom
Corrected total energy
-101.3643
eV
Raw total energy
-101.3643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
35.2990
Total magnetisation
12.8334
μB

Additional Information

Prototype ID

AB2C6_2808_spg2

Decomposition

Sm2Er7 SmEr2 Pu

Computed at

2023-07-10 12:39:57.791625

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: agm005684046).

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 agm005684046
data_agm005684046
_cell_length_a     6.11156
_cell_length_b     10.52377
_cell_length_c     9.30554
_cell_angle_alpha  108.15341
_cell_angle_beta   102.69074
_cell_angle_gamma  84.70643
_cell_volume       554.63503
_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 0.47326 0.55760 0.69850 1.00000
  Sm2 Sm 0.07578 0.32769 0.41447 1.00000
  Sm3 Sm 0.52674 0.44240 0.30150 1.00000
  Sm4 Sm 0.92422 0.67231 0.58553 1.00000
  Er1 Er 0.36307 0.78119 0.47296 1.00000
  Er2 Er 0.97094 0.55719 0.19196 1.00000
  Er3 Er 0.63693 0.21881 0.52704 1.00000
  Er4 Er 0.02906 0.44281 0.80804 1.00000
  Er5 Er 0.80519 0.89295 0.35879 1.00000
  Er6 Er 0.41689 0.66964 0.08262 1.00000
  Er7 Er 0.19481 0.10705 0.64121 1.00000
  Er8 Er 0.58311 0.33036 0.91738 1.00000
  Er9 Er 0.86367 0.78175 0.97357 1.00000
  Er10 Er 0.24739 0.99930 0.24655 1.00000
  Er11 Er 0.13633 0.21825 0.02643 1.00000
  Er12 Er 0.75261 0.00070 0.75345 1.00000
  Pu1 Pu 0.31339 0.89140 0.86361 1.00000
  Pu2 Pu 0.68661 0.10860 0.13639 1.00000
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