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SmDy2Zn3

Alexandria ALEX

Alex-ID: agm034544352 · Space group: P-3m1 (#164)

Basic Information

Formula
SmDy2Zn3
Alex-ID
agm034544352
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
278.09
ų
Cell a
5.0801
Å
Cell b
5.0801
Å
Cell c
12.4429
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDy2Zn3
Sm
2.00 · 16.7%
Dy
4.00 · 33.3%
Zn
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-0.3268
eV/atom
Corrected total energy
-39.4534
eV
Raw total energy
-39.4534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.4961
Total magnetisation
-0.0011
μB

Additional Information

Prototype ID

AB2C3_391_spg164

Decomposition

SmDy3Zn4 Sm2DyZn3

Computed at

2024-11-13 23:59:13.766165

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: agm034544352).

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 agm034544352
data_agm034544352
_cell_length_a     5.08008
_cell_length_b     5.08008
_cell_length_c     12.44288
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       278.09446
_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 0.33333 0.66667 0.66682 1.00000
  Sm2 Sm 0.66667 0.33333 0.33318 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Dy2 Dy 0.33333 0.66667 0.16435 1.00000
  Dy3 Dy 0.66667 0.33333 0.83565 1.00000
  Dy4 Dy 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.33333 0.66667 0.41634 1.00000
  Zn2 Zn 0.66667 0.33333 0.08209 1.00000
  Zn3 Zn 0.00000 0.00000 0.75304 1.00000
  Zn4 Zn 0.00000 0.00000 0.24696 1.00000
  Zn5 Zn 0.33333 0.66667 0.91791 1.00000
  Zn6 Zn 0.66667 0.33333 0.58366 1.00000
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