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Sm2(DySb)5

Alexandria ALEX

Alex-ID: agm003374591 · Space group: C2/m (#12)

Basic Information

Formula
Sm2(DySb)5
Alex-ID
agm003374591
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
373.64
ų
Cell a
4.3456
Å
Cell b
7.3878
Å
Cell c
12.7295
Å
α angle
106.17
°
β angle
90.00
°
γ angle
107.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2(DySb)5
Sm
2.00 · 16.7%
Dy
5.00 · 41.7%
Sb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1614
eV/atom
Formation energy
-0.8459
eV/atom
Corrected total energy
-63.2280
eV
Raw total energy
-63.2280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0159
eV
DOS at Fermi level
8.7928
Total magnetisation
0.0033
μB

Additional Information

Prototype ID

A2B5C5_55_spg12

Decomposition

Dy5Sb3 SmSb

Computed at

2022-02-08 20:53:51.654521

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: agm003374591).

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 agm003374591
data_agm003374591
_cell_length_a     4.34559
_cell_length_b     7.38778
_cell_length_c     12.72953
_cell_angle_alpha  106.17437
_cell_angle_beta   90.00000
_cell_angle_gamma  107.10398
_cell_volume       373.64038
_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 0.03721 0.07441 0.77972 1.00000
  Sm2 Sm 0.96279 0.92559 0.22028 1.00000
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.65820 0.31639 0.03993 1.00000
  Dy3 Dy 0.72388 0.44776 0.34369 1.00000
  Dy4 Dy 0.27612 0.55224 0.65631 1.00000
  Dy5 Dy 0.34180 0.68361 0.96007 1.00000
  Sb1 Sb 0.12334 0.24668 0.43813 1.00000
  Sb2 Sb 0.70037 0.40075 0.80035 1.00000
  Sb3 Sb 0.29963 0.59925 0.19965 1.00000
  Sb4 Sb 0.87666 0.75332 0.56187 1.00000
  Sb5 Sb 0.00000 0.00000 0.00000 1.00000
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