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SmDyZn4

Alexandria ALEX

Alex-ID: agm015610380 · Space group: Cmcm (#63)

Basic Information

Formula
SmDyZn4
Alex-ID
agm015610380
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
250.05
ų
Cell a
8.5073
Å
Cell b
8.5073
Å
Cell c
4.5024
Å
α angle
90.00
°
β angle
90.00
°
γ angle
129.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDyZn4
Sm
2.00 · 16.7%
Dy
2.00 · 16.7%
Zn
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-0.3670
eV/atom
Corrected total energy
-33.2849
eV
Raw total energy
-33.2849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
10.7314
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC4_536_spg2

Decomposition

SmZn2 DyZn2

Computed at

2025-01-01 12:30:07

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: agm015610380).

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 agm015610380
data_agm015610380
_cell_length_a     8.50730
_cell_length_b     8.50730
_cell_length_c     4.50241
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  129.88276
_cell_volume       250.04942
_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 0.38392 0.61608 0.25000 1.00000
  Sm2 Sm 0.61608 0.38392 0.75000 1.00000
  Dy1 Dy 0.86596 0.13404 0.25000 1.00000
  Dy2 Dy 0.13404 0.86596 0.75000 1.00000
  Zn1 Zn 0.74514 0.82776 0.75000 1.00000
  Zn2 Zn 0.54943 0.96632 0.75000 1.00000
  Zn3 Zn 0.82776 0.74514 0.25000 1.00000
  Zn4 Zn 0.96632 0.54943 0.25000 1.00000
  Zn5 Zn 0.25486 0.17224 0.25000 1.00000
  Zn6 Zn 0.17224 0.25486 0.75000 1.00000
  Zn7 Zn 0.45057 0.03368 0.25000 1.00000
  Zn8 Zn 0.03368 0.45057 0.75000 1.00000
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