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Sm2Dy5HoMg

Alexandria ALEX

Alex-ID: agm005163563 · Space group: Cmcm (#63)

Basic Information

Formula
Sm2Dy5HoMg
Alex-ID
agm005163563
Elements
4
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
571.38
ų
Cell a
5.4253
Å
Cell b
10.4034
Å
Cell c
10.4860
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Dy5HoMg
Sm
4.00 · 22.2%
Dy
10.00 · 55.6%
Ho
2.00 · 11.1%
Mg
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1259
eV/atom
Formation energy
0.1009
eV/atom
Corrected total energy
-75.4614
eV
Raw total energy
-75.4614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0231
eV
DOS at Fermi level
25.4784
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

Sm5DyMg6 Sm(DyHo3)2 SmDy5 SmMg

Computed at

2023-01-16 07:19:25.505215

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: agm005163563).

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 agm005163563
data_agm005163563
_cell_length_a     5.42535
_cell_length_b     10.40344
_cell_length_c     10.48602
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.11443
_cell_volume       571.38057
_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 0.88497 0.76995 0.79735 1.00000
  Sm2 Sm 0.11512 0.23025 0.71973 1.00000
  Sm3 Sm 0.11503 0.23005 0.29735 1.00000
  Sm4 Sm 0.88488 0.76975 0.21973 1.00000
  Dy1 Dy 0.38224 0.76449 0.00848 1.00000
  Dy2 Dy 0.71113 0.42226 0.80954 1.00000
  Dy3 Dy 0.49965 0.99930 0.75788 1.00000
  Dy4 Dy 0.28951 0.57902 0.70714 1.00000
  Dy5 Dy 0.98605 0.97210 0.50847 1.00000
  Dy6 Dy 0.61776 0.23551 0.50848 1.00000
  Dy7 Dy 0.28887 0.57774 0.30954 1.00000
  Dy8 Dy 0.50035 0.00070 0.25788 1.00000
  Dy9 Dy 0.71049 0.42098 0.20714 1.00000
  Dy10 Dy 0.01395 0.02790 0.00847 1.00000
  Ho1 Ho 0.79466 0.58931 0.50844 1.00000
  Ho2 Ho 0.20534 0.41069 0.00844 1.00000
  Mg1 Mg 0.59517 0.19034 0.00694 1.00000
  Mg2 Mg 0.40483 0.80966 0.50694 1.00000
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