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Sm4Y3Sc2

Alexandria ALEX

Alex-ID: agm003336727 · Space group: C2/m (#12)

Basic Information

Formula
Sm4Y3Sc2
Alex-ID
agm003336727
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
279.65
ų
Cell a
4.9943
Å
Cell b
7.8618
Å
Cell c
7.9123
Å
α angle
107.47
°
β angle
108.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Y3Sc2
Sm
4.00 · 44.4%
Y
3.00 · 33.3%
Sc
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0513
eV/atom
Formation energy
0.0473
eV/atom
Corrected total energy
-50.5203
eV
Raw total energy
-50.5203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3485
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3C4_37_spg12

Decomposition

Sm2Y SmY2 Sc

Computed at

2022-01-30 02:45:40.125351

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: agm003336727).

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 agm003336727
data_agm003336727
_cell_length_a     4.99434
_cell_length_b     7.86184
_cell_length_c     7.91231
_cell_angle_alpha  107.47327
_cell_angle_beta   108.39736
_cell_angle_gamma  90.00000
_cell_volume       279.64788
_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 0.55448 0.32691 0.10896 1.00000
  Sm2 Sm 0.77775 0.67561 0.55549 1.00000
  Sm3 Sm 0.44552 0.67309 0.89104 1.00000
  Sm4 Sm 0.22225 0.32439 0.44451 1.00000
  Y1 Y 0.88655 0.32682 0.77310 1.00000
  Y2 Y 0.11345 0.67318 0.22690 1.00000
  Y3 Y 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.33046 0.00056 0.66092 1.00000
  Sc2 Sc 0.66954 0.99944 0.33908 1.00000
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