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Sm8Y3Sc

Alexandria ALEX

Alex-ID: agm006010128 · Space group: I-42m (#121)

Basic Information

Formula
Sm8Y3Sc
Alex-ID
agm006010128
Elements
3
Sites
12
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
435.51
ų
Cell a
8.4280
Å
Cell b
8.4280
Å
Cell c
8.4280
Å
α angle
93.59
°
β angle
117.95
°
γ angle
117.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8Y3Sc
Sm
8.00 · 66.7%
Y
3.00 · 25.0%
Sc
1.00 · 8.3%

Energy & Stability

Energy above hull
0.5853
eV/atom
Formation energy
0.5820
eV/atom
Corrected total energy
-56.5243
eV
Raw total energy
-56.5243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
20.4582
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

AB3C8_331_spg121

Decomposition

Sm2Y Sm Sc

Computed at

2023-09-12 14:08:32

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: agm006010128).

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 agm006010128
data_agm006010128
_cell_length_a     8.42797
_cell_length_b     8.42798
_cell_length_c     8.42797
_cell_angle_alpha  93.59402
_cell_angle_beta   117.94714
_cell_angle_gamma  117.94714
_cell_volume       435.51414
_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 0.47070 0.20927 0.20927 1.00000
  Sm2 Sm 0.52930 0.73857 0.73857 1.00000
  Sm3 Sm 1.00000 0.79073 0.26143 1.00000
  Sm4 Sm 1.00000 0.26143 0.79073 1.00000
  Sm5 Sm 0.25517 0.36677 0.36677 1.00000
  Sm6 Sm 0.74483 0.11160 0.11160 1.00000
  Sm7 Sm 1.00000 0.63323 0.88840 1.00000
  Sm8 Sm 0.00000 0.88840 0.63323 1.00000
  Y1 Y 0.50000 0.75000 0.25000 1.00000
  Y2 Y 0.50000 0.25000 0.75000 1.00000
  Y3 Y 0.00000 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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