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Sm2Dy3Cu2

Alexandria ALEX

Alex-ID: agm011745566 · Space group: I4/mmm (#139)

Basic Information

Formula
Sm2Dy3Cu2
Alex-ID
agm011745566
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
182.27
ų
Cell a
14.9952
Å
Cell b
14.9952
Å
Cell c
14.9952
Å
α angle
166.55
°
β angle
166.55
°
γ angle
19.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Dy3Cu2
Sm
2.00 · 28.6%
Dy
3.00 · 42.9%
Cu
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
-0.1092
eV/atom
Corrected total energy
-32.3427
eV
Raw total energy
-32.3427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9143
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_51_spg65

Decomposition

Sm3Dy5 DyCu Sm

Computed at

2025-06-11 22:47:13

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: agm011745566).

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 agm011745566
data_agm011745566
_cell_length_a     14.99517
_cell_length_b     14.99517
_cell_length_c     14.99517
_cell_angle_alpha  166.55481
_cell_angle_beta   166.55481
_cell_angle_gamma  19.05851
_cell_volume       182.26975
_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 0.29440 0.29440 0.00000 1.00000
  Sm2 Sm 0.70560 0.70560 0.00000 1.00000
  Dy1 Dy 0.11553 0.11553 0.00000 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Dy3 Dy 0.88447 0.88447 0.00000 1.00000
  Cu1 Cu 0.44191 0.44191 0.00000 1.00000
  Cu2 Cu 0.55809 0.55809 0.00000 1.00000
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