Sm3YSb3

Alexandria ALEX

Alex-ID: agm005969944 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula

Sm3YSb3

Alex-ID

agm005969944

Elements

Sites

Space group

P2_13 (#198)

Crystal system

cubic

Volume

818.40

Å³

Cell a

9.3538

Cell b

9.3538

Cell c

9.3538

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sm3YSb3

12.00 · 42.9%

4.00 · 14.3%

12.00 · 42.9%

Energy & Stability

Energy above hull

0.0136

eV/atom

Formation energy

-1.0400

eV/atom

Corrected total energy

-161.1231

Raw total energy

-161.1231

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

28.0509

Total magnetisation

-0.0001

μB

Additional Information

Prototype ID

AB3C3_75_spg198

Decomposition

Sm3Y2Sb3 SmSb

Computed at

2023-08-07 00:13:02.909631

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: agm005969944).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005969944
data_agm005969944
_cell_length_a     9.35382
_cell_length_b     9.35382
_cell_length_c     9.35382
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       818.40332
_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 0.82223 0.32223 0.17777 1.00000
  Sm2 Sm 0.93096 0.93096 0.93096 1.00000
  Sm3 Sm 0.82104 0.67896 0.32104 1.00000
  Sm4 Sm 0.17777 0.82223 0.32223 1.00000
  Sm5 Sm 0.17896 0.17896 0.17896 1.00000
  Sm6 Sm 0.32104 0.82104 0.67896 1.00000
  Sm7 Sm 0.06904 0.43096 0.56904 1.00000
  Sm8 Sm 0.32223 0.17777 0.82223 1.00000
  Sm9 Sm 0.67896 0.32104 0.82104 1.00000
  Sm10 Sm 0.67777 0.67777 0.67777 1.00000
  Sm11 Sm 0.56904 0.06904 0.43096 1.00000
  Sm12 Sm 0.43096 0.56904 0.06904 1.00000
  Y1 Y 0.07192 0.57192 0.92808 1.00000
  Y2 Y 0.92808 0.07192 0.57192 1.00000
  Y3 Y 0.42808 0.42808 0.42808 1.00000
  Y4 Y 0.57192 0.92808 0.07192 1.00000
  Sb1 Sb 0.75321 0.62691 0.99906 1.00000
  Sb2 Sb 0.87309 0.00094 0.25321 1.00000
  Sb3 Sb 0.99906 0.75321 0.62691 1.00000
  Sb4 Sb 0.12691 0.50094 0.24679 1.00000
  Sb5 Sb 0.24679 0.12691 0.50094 1.00000
  Sb6 Sb 0.25321 0.87309 0.00094 1.00000
  Sb7 Sb 0.00094 0.25321 0.87309 1.00000
  Sb8 Sb 0.37309 0.49906 0.74679 1.00000
  Sb9 Sb 0.50094 0.24679 0.12691 1.00000
  Sb10 Sb 0.62691 0.99906 0.75321 1.00000
  Sb11 Sb 0.74679 0.37309 0.49906 1.00000
  Sb12 Sb 0.49906 0.74679 0.37309 1.00000

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