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DyEr5Sn6

Alexandria ALEX

Alex-ID: agm003676469 · Space group: C2/m (#12)

Basic Information

Formula
DyEr5Sn6
Alex-ID
agm003676469
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
326.94
ų
Cell a
9.1424
Å
Cell b
5.6678
Å
Cell c
7.5249
Å
α angle
67.88
°
β angle
80.79
°
γ angle
64.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyEr5Sn6
Dy
1.00 · 8.3%
Er
5.00 · 41.7%
Sn
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0951
eV/atom
Formation energy
-0.6020
eV/atom
Corrected total energy
-58.6595
eV
Raw total energy
-58.6595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
5.6275
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_69_spg12

Decomposition

Er11Sn10 DySn2 DySn

Computed at

2022-04-10 03:30:53.041148

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: agm003676469).

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 agm003676469
data_agm003676469
_cell_length_a     9.14237
_cell_length_b     5.66785
_cell_length_c     7.52489
_cell_angle_alpha  67.87637
_cell_angle_beta   80.78598
_cell_angle_gamma  64.83840
_cell_volume       326.93814
_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
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.16553 0.66894 1.00000
  Er2 Er 0.00000 0.33224 0.33553 1.00000
  Er3 Er 0.50000 0.50000 0.00000 1.00000
  Er4 Er 1.00000 0.66776 0.66447 1.00000
  Er5 Er 0.50000 0.83447 0.33106 1.00000
  Sn1 Sn 0.74851 0.08548 0.33442 1.00000
  Sn2 Sn 0.25149 0.58010 0.33442 1.00000
  Sn3 Sn 0.24867 0.25671 0.00000 1.00000
  Sn4 Sn 0.75133 0.74329 1.00000 1.00000
  Sn5 Sn 0.74851 0.41990 0.66558 1.00000
  Sn6 Sn 0.25149 0.91452 0.66558 1.00000
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