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Sm6Er2Sc

Alexandria ALEX

Alex-ID: agm005692128 · Space group: P-6m2 (#187)

Basic Information

Formula
Sm6Er2Sc
Alex-ID
agm005692128
Elements
3
Sites
9
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
293.08
ų
Cell a
3.5835
Å
Cell b
3.5835
Å
Cell c
26.3539
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6Er2Sc
Sm
6.00 · 66.7%
Er
2.00 · 22.2%
Sc
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0796
eV/atom
Formation energy
0.0652
eV/atom
Corrected total energy
-43.2113
eV
Raw total energy
-43.2113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.4869
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_374_spg187

Decomposition

SmErSc6 Sm SmEr2

Computed at

2023-07-13 01:02:22.127941

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: agm005692128).

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 agm005692128
data_agm005692128
_cell_length_a     3.58347
_cell_length_b     3.58347
_cell_length_c     26.35391
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       293.07721
_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 0.66667 0.33333 0.89764 1.00000
  Sm2 Sm 0.33333 0.66667 0.43266 1.00000
  Sm3 Sm 0.33333 0.66667 0.78300 1.00000
  Sm4 Sm 0.33333 0.66667 0.21700 1.00000
  Sm5 Sm 0.33333 0.66667 0.56734 1.00000
  Sm6 Sm 0.66667 0.33333 0.10236 1.00000
  Er1 Er 0.66667 0.33333 0.32637 1.00000
  Er2 Er 0.66667 0.33333 0.67363 1.00000
  Sc1 Sc 0.33333 0.66667 0.00000 1.00000
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