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SmDy2(YTm2)2

Alexandria ALEX

Alex-ID: agm034130145 · Space group: C2/m (#12)

Basic Information

Formula
SmDy2(YTm2)2
Alex-ID
agm034130145
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.15
ų
Cell a
9.4321
Å
Cell b
9.4321
Å
Cell c
9.4641
Å
α angle
64.66
°
β angle
115.34
°
γ angle
158.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDy2(YTm2)2
Sm
1.00 · 11.1%
Dy
2.00 · 22.2%
Y
2.00 · 22.2%
Tm
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-0.0025
eV/atom
Corrected total energy
-44.7656
eV
Raw total energy
-44.7656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9588
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D4_91_spg2

Decomposition

Sm2DyY6 SmDy5 DyTm5 SmY2

Computed at

2025-02-03 09:19:17

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: agm034130145).

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 agm034130145
data_agm034130145
_cell_length_a     9.43207
_cell_length_b     9.43207
_cell_length_c     9.46413
_cell_angle_alpha  64.66300
_cell_angle_beta   115.33700
_cell_angle_gamma  158.22214
_cell_volume       281.15455
_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 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.85271 0.14729 0.33646 1.00000
  Dy2 Dy 0.14729 0.85271 0.66354 1.00000
  Y1 Y 0.33328 0.66672 0.99835 1.00000
  Y2 Y 0.66672 0.33328 0.00165 1.00000
  Tm1 Tm 0.81401 0.18599 0.66322 1.00000
  Tm2 Tm 0.18599 0.81401 0.33678 1.00000
  Tm3 Tm 0.51932 0.48068 0.33510 1.00000
  Tm4 Tm 0.48068 0.51932 0.66490 1.00000
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