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Sm5Dy2Mg5

Alexandria ALEX

Alex-ID: agm003374652 · Space group: C2/m (#12)

Basic Information

Formula
Sm5Dy2Mg5
Alex-ID
agm003374652
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
363.14
ų
Cell a
3.5058
Å
Cell b
8.0097
Å
Cell c
17.2097
Å
α angle
128.50
°
β angle
90.00
°
γ angle
102.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5Dy2Mg5
Sm
5.00 · 41.7%
Dy
2.00 · 16.7%
Mg
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1651
eV/atom
Formation energy
0.0837
eV/atom
Corrected total energy
-39.7939
eV
Raw total energy
-39.7939
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4534
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B5C5_89_spg12

Decomposition

Sm5DyMg6 SmDy5 SmMg

Computed at

2022-02-08 19:50:34.754222

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: agm003374652).

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 agm003374652
data_agm003374652
_cell_length_a     3.50583
_cell_length_b     8.00970
_cell_length_c     17.20966
_cell_angle_alpha  128.49517
_cell_angle_beta   90.00000
_cell_angle_gamma  102.64145
_cell_volume       363.14023
_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 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.70596 0.41192 0.05833 1.00000
  Sm3 Sm 0.73986 0.47973 0.30611 1.00000
  Sm4 Sm 0.26014 0.52027 0.69389 1.00000
  Sm5 Sm 0.29404 0.58808 0.94167 1.00000
  Dy1 Dy 0.01286 0.02571 0.82482 1.00000
  Dy2 Dy 0.98714 0.97429 0.17518 1.00000
  Mg1 Mg 0.13963 0.27926 0.42629 1.00000
  Mg2 Mg 0.59990 0.19980 0.72952 1.00000
  Mg3 Mg 0.40010 0.80020 0.27048 1.00000
  Mg4 Mg 0.86037 0.72074 0.57371 1.00000
  Mg5 Mg 0.00000 0.00000 0.00000 1.00000
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