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Sm2Dy(GaCu)2

Alexandria ALEX

Alex-ID: agm004550331 · Space group: R-3m (#166)

Basic Information

Formula
Sm2Dy(GaCu)2
Alex-ID
agm004550331
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
155.76
ų
Cell a
4.3941
Å
Cell b
4.3941
Å
Cell c
9.6546
Å
α angle
76.85
°
β angle
76.85
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Dy(GaCu)2
Sm
2.00 · 28.6%
Dy
1.00 · 14.3%
Ga
2.00 · 28.6%
Cu
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0816
eV/atom
Formation energy
-0.3705
eV/atom
Corrected total energy
-31.0225
eV
Raw total energy
-31.0225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8486
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

SmGa DyCu2

Computed at

2022-06-22 02:31:52.030443

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: agm004550331).

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 agm004550331
data_agm004550331
_cell_length_a     4.39406
_cell_length_b     4.39406
_cell_length_c     9.65462
_cell_angle_alpha  76.84638
_cell_angle_beta   76.84638
_cell_angle_gamma  60.00000
_cell_volume       155.76219
_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 0.12305 0.12305 0.63086 1.00000
  Sm2 Sm 0.87695 0.87695 0.36914 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.73255 0.73255 0.80236 1.00000
  Ga2 Ga 0.26745 0.26745 0.19764 1.00000
  Cu1 Cu 0.60668 0.60668 0.17996 1.00000
  Cu2 Cu 0.39332 0.39332 0.82004 1.00000
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