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Sm6ErNi8

Alexandria ALEX

Alex-ID: agm072114736 · Space group: R-3 (#148)

Basic Information

Formula
Sm6ErNi8
Alex-ID
agm072114736
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
309.14
ų
Cell a
7.2027
Å
Cell b
7.2027
Å
Cell c
7.2027
Å
α angle
107.24
°
β angle
107.24
°
γ angle
107.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6ErNi8
Sm
6.00 · 40.0%
Er
1.00 · 6.7%
Ni
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1108
eV/atom
Formation energy
-0.2761
eV/atom
Corrected total energy
-83.3164
eV
Raw total energy
-83.3164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6564
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_75_spg148

Decomposition

ErNi2 SmNi

Computed at

2024-10-06 21:51:02.472244

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: agm072114736).

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 agm072114736
data_agm072114736
_cell_length_a     7.20267
_cell_length_b     7.20267
_cell_length_c     7.20267
_cell_angle_alpha  107.23883
_cell_angle_beta   107.23883
_cell_angle_gamma  107.23883
_cell_volume       309.14063
_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 0.71472 0.35568 0.83590 1.00000
  Sm2 Sm 0.35568 0.83590 0.71472 1.00000
  Sm3 Sm 0.83590 0.71472 0.35568 1.00000
  Sm4 Sm 0.28528 0.64432 0.16410 1.00000
  Sm5 Sm 0.64432 0.16410 0.28528 1.00000
  Sm6 Sm 0.16410 0.28528 0.64432 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.64746 0.64746 0.64746 1.00000
  Ni2 Ni 0.35254 0.35254 0.35254 1.00000
  Ni3 Ni 0.58291 0.69150 0.97486 1.00000
  Ni4 Ni 0.69150 0.97486 0.58291 1.00000
  Ni5 Ni 0.97486 0.58291 0.69150 1.00000
  Ni6 Ni 0.41709 0.30850 0.02514 1.00000
  Ni7 Ni 0.30850 0.02514 0.41709 1.00000
  Ni8 Ni 0.02514 0.41709 0.30850 1.00000
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