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SmDy6Ho2Mg

Alexandria ALEX

Alex-ID: agm004980973 · Space group: C2/c (#15)

Basic Information

Formula
SmDy6Ho2Mg
Alex-ID
agm004980973
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
626.19
ų
Cell a
6.5906
Å
Cell b
10.8620
Å
Cell c
10.8620
Å
α angle
125.38
°
β angle
85.89
°
γ angle
85.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDy6Ho2Mg
Sm
2.00 · 10.0%
Dy
12.00 · 60.0%
Ho
4.00 · 20.0%
Mg
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1391
eV/atom
Formation energy
0.1170
eV/atom
Corrected total energy
-83.8553
eV
Raw total energy
-83.8553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.8773
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1643_spg15

Decomposition

Sm5DyMg6 DyHoMg Dy2Ho7 SmDy5

Computed at

2022-07-27 02:16:12.994232

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: agm004980973).

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 agm004980973
data_agm004980973
_cell_length_a     6.59056
_cell_length_b     10.86202
_cell_length_c     10.86202
_cell_angle_alpha  125.38044
_cell_angle_beta   85.88883
_cell_angle_gamma  85.88883
_cell_volume       626.19044
_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 0.25000 0.99013 0.00987 1.00000
  Sm2 Sm 0.75000 0.00987 0.99013 1.00000
  Dy1 Dy 0.03532 0.07849 0.78905 1.00000
  Dy2 Dy 0.46468 0.21095 0.92151 1.00000
  Dy3 Dy 0.96468 0.92151 0.21095 1.00000
  Dy4 Dy 0.53532 0.78905 0.07849 1.00000
  Dy5 Dy 0.28170 0.91434 0.43283 1.00000
  Dy6 Dy 0.21830 0.56717 0.08566 1.00000
  Dy7 Dy 0.71830 0.08566 0.56717 1.00000
  Dy8 Dy 0.78170 0.43283 0.91434 1.00000
  Dy9 Dy 0.01983 0.69293 0.52344 1.00000
  Dy10 Dy 0.48017 0.47656 0.30707 1.00000
  Dy11 Dy 0.98017 0.30707 0.47656 1.00000
  Dy12 Dy 0.51983 0.52344 0.69293 1.00000
  Ho1 Ho 0.50316 0.82271 0.65470 1.00000
  Ho2 Ho 0.99684 0.34530 0.17729 1.00000
  Ho3 Ho 0.49684 0.17729 0.34530 1.00000
  Ho4 Ho 0.00316 0.65470 0.82271 1.00000
  Mg1 Mg 0.25000 0.29278 0.70722 1.00000
  Mg2 Mg 0.75000 0.70722 0.29278 1.00000
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