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Sm5Dy2Sb5

Alexandria ALEX

Alex-ID: agm003374592 · Space group: C2/m (#12)

Basic Information

Formula
Sm5Dy2Sb5
Alex-ID
agm003374592
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
383.00
ų
Cell a
4.4125
Å
Cell b
7.5657
Å
Cell c
12.7570
Å
α angle
109.02
°
β angle
90.00
°
γ angle
106.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5Dy2Sb5
Sm
5.00 · 41.7%
Dy
2.00 · 16.7%
Sb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1331
eV/atom
Formation energy
-0.8916
eV/atom
Corrected total energy
-64.1357
eV
Raw total energy
-64.1357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0276
eV
DOS at Fermi level
8.4487
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B5C5_55_spg12

Decomposition

Sm3Dy2Sb3 SmSb

Computed at

2022-02-08 20:53:38.125166

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: agm003374592).

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 agm003374592
data_agm003374592
_cell_length_a     4.41250
_cell_length_b     7.56568
_cell_length_c     12.75698
_cell_angle_alpha  109.01715
_cell_angle_beta   90.00000
_cell_angle_gamma  106.95454
_cell_volume       382.99771
_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 0.00000 0.50000 1.00000
  Sm2 Sm 0.66017 0.32034 0.03774 1.00000
  Sm3 Sm 0.72556 0.45112 0.34571 1.00000
  Sm4 Sm 0.27444 0.54888 0.65429 1.00000
  Sm5 Sm 0.33983 0.67966 0.96226 1.00000
  Dy1 Dy 0.04510 0.09020 0.78787 1.00000
  Dy2 Dy 0.95490 0.90980 0.21213 1.00000
  Sb1 Sb 0.11735 0.23470 0.42740 1.00000
  Sb2 Sb 0.69141 0.38283 0.78978 1.00000
  Sb3 Sb 0.30859 0.61717 0.21022 1.00000
  Sb4 Sb 0.88265 0.76530 0.57260 1.00000
  Sb5 Sb 0.00000 0.00000 0.00000 1.00000
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