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Dy6SnSb5

Alexandria ALEX

Alex-ID: agm006122011 · Space group: C2/m (#12)

Basic Information

Formula
Dy6SnSb5
Alex-ID
agm006122011
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
357.91
ų
Cell a
7.5940
Å
Cell b
7.5923
Å
Cell c
7.6027
Å
α angle
60.04
°
β angle
80.39
°
γ angle
70.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6SnSb5
Sb
5.00 · 41.7%
Sn
1.00 · 8.3%
Dy
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0426
eV/atom
Formation energy
-1.0210
eV/atom
Corrected total energy
-64.4891
eV
Raw total energy
-64.4891
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9016
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

DySn DySb

Computed at

2023-09-08 13:27:13.062451

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: agm006122011).

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 agm006122011
data_agm006122011
_cell_length_a     7.59401
_cell_length_b     7.59233
_cell_length_c     7.60266
_cell_angle_alpha  60.04496
_cell_angle_beta   80.38510
_cell_angle_gamma  70.45757
_cell_volume       357.90825
_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
  Sb1 Sb 0.50000 0.16724 0.66552 1.00000
  Sb2 Sb 0.00000 0.33357 0.33285 1.00000
  Sb3 Sb 0.50000 0.50000 0.00000 1.00000
  Sb4 Sb 1.00000 0.66643 0.66715 1.00000
  Sb5 Sb 0.50000 0.83276 0.33448 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.75045 0.08299 0.33439 1.00000
  Dy2 Dy 0.24955 0.58263 0.33439 1.00000
  Dy3 Dy 0.25052 0.25059 1.00000 1.00000
  Dy4 Dy 0.74948 0.74941 0.00000 1.00000
  Dy5 Dy 0.75045 0.41737 0.66561 1.00000
  Dy6 Dy 0.24955 0.91701 0.66561 1.00000
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