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Sm2Dy2Zn3

Alexandria ALEX

Alex-ID: agm005558697 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sm2Dy2Zn3
Alex-ID
agm005558697
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
180.22
ų
Cell a
5.0398
Å
Cell b
5.0384
Å
Cell c
8.7065
Å
α angle
90.03
°
β angle
106.82
°
γ angle
120.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Dy2Zn3
Sm
2.00 · 28.6%
Dy
2.00 · 28.6%
Zn
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0890
eV/atom
Formation energy
-0.1927
eV/atom
Corrected total energy
-23.8381
eV
Raw total energy
-23.8381
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
9.3433
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

A2B2C3_30_spg166

Decomposition

SmDy3Zn4 Sm2DyZn3 Sm

Computed at

2023-06-12 07:11:41.187809

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: agm005558697).

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 agm005558697
data_agm005558697
_cell_length_a     5.03979
_cell_length_b     5.03837
_cell_length_c     8.70645
_cell_angle_alpha  90.02680
_cell_angle_beta   106.81860
_cell_angle_gamma  120.10613
_cell_volume       180.22041
_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 0.25537 0.12745 0.38027 1.00000
  Sm2 Sm 0.74463 0.87255 0.61973 1.00000
  Dy1 Dy 0.75522 0.37749 0.13129 1.00000
  Dy2 Dy 0.24478 0.62251 0.86871 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.50666 0.25367 0.76176 1.00000
  Zn3 Zn 0.49334 0.74633 0.23824 1.00000
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