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Sm2Dy5ZnCo2

Alexandria ALEX

Alex-ID: agm035927872 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Sm2Dy5ZnCo2
Alex-ID
agm035927872
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
505.53
ų
Cell a
11.8098
Å
Cell b
11.8098
Å
Cell c
3.6246
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Dy5ZnCo2
Sm
4.00 · 20.0%
Dy
10.00 · 50.0%
Zn
2.00 · 10.0%
Co
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
-0.1640
eV/atom
Corrected total energy
-99.2628
eV
Raw total energy
-99.2628
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.9937
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

Sm4ZnCo Dy4ZnCo Dy5Co2 Sm

Computed at

2025-02-24 22:23:18

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: agm035927872).

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 agm035927872
data_agm035927872
_cell_length_a     11.80975
_cell_length_b     11.80975
_cell_length_c     3.62463
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       505.52810
_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 0.81585 0.31585 0.00000 1.00000
  Sm2 Sm 0.18415 0.68415 0.00000 1.00000
  Sm3 Sm 0.31585 0.18415 0.00000 1.00000
  Sm4 Sm 0.68415 0.81585 0.00000 1.00000
  Dy1 Dy 0.28949 0.44021 0.50000 1.00000
  Dy2 Dy 0.71051 0.55979 0.50000 1.00000
  Dy3 Dy 0.44021 0.71051 0.50000 1.00000
  Dy4 Dy 0.78949 0.05979 0.50000 1.00000
  Dy5 Dy 0.55979 0.28949 0.50000 1.00000
  Dy6 Dy 0.21051 0.94021 0.50000 1.00000
  Dy7 Dy 0.94021 0.78949 0.50000 1.00000
  Dy8 Dy 0.05979 0.21051 0.50000 1.00000
  Dy9 Dy 0.00000 0.50000 0.50000 1.00000
  Dy10 Dy 0.50000 0.00000 0.50000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.36808 0.86808 0.00000 1.00000
  Co2 Co 0.63192 0.13192 0.00000 1.00000
  Co3 Co 0.86808 0.63192 0.00000 1.00000
  Co4 Co 0.13192 0.36808 0.00000 1.00000
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