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Sm5(Y3Sc)2

Alexandria ALEX

Alex-ID: agm005649154 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Sm5(Y3Sc)2
Alex-ID
agm005649154
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
842.10
ų
Cell a
3.5270
Å
Cell b
10.6887
Å
Cell c
22.3372
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5(Y3Sc)2
Sm
10.00 · 38.5%
Y
12.00 · 46.2%
Sc
4.00 · 15.4%

Energy & Stability

Energy above hull
0.1435
eV/atom
Formation energy
0.1385
eV/atom
Corrected total energy
-146.5181
eV
Raw total energy
-146.5181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
40.0478
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C6_66_spg55

Decomposition

Sm2Y SmY2 Sc

Computed at

2023-06-20 20:07:55.900444

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: agm005649154).

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 agm005649154
data_agm005649154
_cell_length_a     3.52703
_cell_length_b     10.68868
_cell_length_c     22.33721
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       842.09703
_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 0.50000 0.33407 0.48966 1.00000
  Sm2 Sm 0.50000 0.66593 0.51034 1.00000
  Sm3 Sm 0.50000 0.83407 0.01034 1.00000
  Sm4 Sm 0.50000 0.16593 0.98966 1.00000
  Sm5 Sm 0.50000 0.58628 0.25145 1.00000
  Sm6 Sm 0.50000 0.41372 0.74855 1.00000
  Sm7 Sm 0.50000 0.08628 0.24855 1.00000
  Sm8 Sm 0.50000 0.91372 0.75145 1.00000
  Sm9 Sm 0.50000 0.50000 0.00000 1.00000
  Sm10 Sm 0.50000 0.00000 0.50000 1.00000
  Y1 Y 0.00000 0.13678 0.38250 1.00000
  Y2 Y 0.00000 0.86322 0.61750 1.00000
  Y3 Y 0.00000 0.63678 0.11750 1.00000
  Y4 Y 0.00000 0.36322 0.88250 1.00000
  Y5 Y 0.50000 0.33451 0.13986 1.00000
  Y6 Y 0.50000 0.66549 0.86014 1.00000
  Y7 Y 0.50000 0.83451 0.36014 1.00000
  Y8 Y 0.50000 0.16549 0.63986 1.00000
  Y9 Y 0.00000 0.53445 0.38757 1.00000
  Y10 Y 0.00000 0.46555 0.61243 1.00000
  Y11 Y 0.00000 0.03445 0.11243 1.00000
  Y12 Y 0.00000 0.96555 0.88757 1.00000
  Sc1 Sc 0.00000 0.33613 0.27113 1.00000
  Sc2 Sc 0.00000 0.66387 0.72887 1.00000
  Sc3 Sc 0.00000 0.83613 0.22887 1.00000
  Sc4 Sc 0.00000 0.16387 0.77113 1.00000
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