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Sm2Gd3Dy7

Alexandria ALEX

Alex-ID: agm101678554 · Space group: R32 (#155)

Basic Information

Formula
Sm2Gd3Dy7
Alex-ID
agm101678554
Elements
3
Sites
12
Space group
R32 (#155)
Crystal system
trigonal
Volume
390.73
ų
Cell a
6.2818
Å
Cell b
6.2818
Å
Cell c
11.9988
Å
α angle
74.78
°
β angle
105.22
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Gd3Dy7
Sm
2.00 · 16.7%
Gd
3.00 · 25.0%
Dy
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0170
eV/atom
Formation energy
0.0137
eV/atom
Corrected total energy
-83.7513
eV
Raw total energy
-83.7513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
22.9395
Total magnetisation
23.2841
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Sm3Dy5 Gd SmDy5

Computed at

2025-05-17 13:15:10

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: agm101678554).

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 agm101678554
data_agm101678554
_cell_length_a     6.28177
_cell_length_b     6.28177
_cell_length_c     11.99882
_cell_angle_alpha  74.78291
_cell_angle_beta   105.21709
_cell_angle_gamma  120.00805
_cell_volume       390.73005
_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 0.33322 0.66697 0.49944 1.00000
  Sm2 Sm 0.66697 0.33322 0.50056 1.00000
  Gd1 Gd 0.00007 0.00007 0.50000 1.00000
  Gd2 Gd 0.16737 0.83374 0.00026 1.00000
  Gd3 Gd 0.83374 0.16737 0.99974 1.00000
  Dy1 Dy 0.50029 0.50029 0.00000 1.00000
  Dy2 Dy 0.08526 0.58399 0.75149 1.00000
  Dy3 Dy 0.75077 0.91524 0.75160 1.00000
  Dy4 Dy 0.41656 0.24978 0.75149 1.00000
  Dy5 Dy 0.91524 0.75077 0.24840 1.00000
  Dy6 Dy 0.24978 0.41656 0.24851 1.00000
  Dy7 Dy 0.58399 0.08526 0.24851 1.00000
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