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Sm6Y2Sc

Alexandria ALEX

Alex-ID: agm005642738 · Space group: Immm (#71)

Basic Information

Formula
Sm6Y2Sc
Alex-ID
agm005642738
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
299.80
ų
Cell a
3.4500
Å
Cell b
10.1223
Å
Cell c
10.1090
Å
α angle
120.04
°
β angle
99.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6Y2Sc
Sm
6.00 · 66.7%
Y
2.00 · 22.2%
Sc
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1985
eV/atom
Formation energy
0.1956
eV/atom
Corrected total energy
-45.8384
eV
Raw total energy
-45.8384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.9708
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_657_spg71

Decomposition

Sm2Y Sm Sc

Computed at

2023-07-09 12:29:53.063997

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: agm005642738).

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 agm005642738
data_agm005642738
_cell_length_a     3.45000
_cell_length_b     10.12228
_cell_length_c     10.10901
_cell_angle_alpha  120.04343
_cell_angle_beta   99.65661
_cell_angle_gamma  90.00000
_cell_volume       299.80281
_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 0.83455 0.01807 0.66789 1.00000
  Sm2 Sm 0.16545 0.35017 0.33211 1.00000
  Sm3 Sm 0.16545 0.98193 0.33211 1.00000
  Sm4 Sm 0.50000 0.29917 0.00000 1.00000
  Sm5 Sm 0.83455 0.64983 0.66789 1.00000
  Sm6 Sm 0.50000 0.70083 1.00000 1.00000
  Y1 Y 0.33780 0.33641 0.67282 1.00000
  Y2 Y 0.66220 0.66359 0.32718 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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