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Sm2Ho6Pu

Alexandria ALEX

Alex-ID: agm005684128 · Space group: P-1 (#2)

Basic Information

Formula
Sm2Ho6Pu
Alex-ID
agm005684128
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
560.60
ų
Cell a
6.1321
Å
Cell b
10.5592
Å
Cell c
9.3428
Å
α angle
108.19
°
β angle
102.64
°
γ angle
84.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Ho6Pu
Sm
4.00 · 22.2%
Ho
12.00 · 66.7%
Pu
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0575
eV/atom
Formation energy
0.0538
eV/atom
Corrected total energy
-101.5327
eV
Raw total energy
-101.5327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
35.9257
Total magnetisation
12.7843
μB

Additional Information

Prototype ID

AB2C6_2808_spg2

Decomposition

Sm2Ho7 Sm Pu

Computed at

2023-07-09 18:40:45.486642

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: agm005684128).

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 agm005684128
data_agm005684128
_cell_length_a     6.13215
_cell_length_b     10.55924
_cell_length_c     9.34281
_cell_angle_alpha  108.19098
_cell_angle_beta   102.64454
_cell_angle_gamma  84.73849
_cell_volume       560.60290
_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 0.47308 0.55745 0.69813 1.00000
  Sm2 Sm 0.07575 0.32797 0.41426 1.00000
  Sm3 Sm 0.52692 0.44255 0.30187 1.00000
  Sm4 Sm 0.92425 0.67203 0.58574 1.00000
  Ho1 Ho 0.36338 0.78086 0.47339 1.00000
  Ho2 Ho 0.97107 0.55700 0.19222 1.00000
  Ho3 Ho 0.63662 0.21914 0.52661 1.00000
  Ho4 Ho 0.02893 0.44300 0.80778 1.00000
  Ho5 Ho 0.80544 0.89279 0.35888 1.00000
  Ho6 Ho 0.41667 0.66953 0.08240 1.00000
  Ho7 Ho 0.19456 0.10721 0.64112 1.00000
  Ho8 Ho 0.58333 0.33047 0.91760 1.00000
  Ho9 Ho 0.86308 0.78170 0.97329 1.00000
  Ho10 Ho 0.24766 0.99943 0.24638 1.00000
  Ho11 Ho 0.13692 0.21830 0.02671 1.00000
  Ho12 Ho 0.75234 0.00057 0.75362 1.00000
  Pu1 Pu 0.31295 0.89129 0.86361 1.00000
  Pu2 Pu 0.68705 0.10871 0.13639 1.00000
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