Navigation

HEAS Data Platform · Materials Science Database

Sm4DyMg7

Alexandria ALEX

Alex-ID: agm003668834 · Space group: C2/m (#12)

Basic Information

Formula
Sm4DyMg7
Alex-ID
agm003668834
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
347.48
ų
Cell a
5.7146
Å
Cell b
10.9441
Å
Cell c
6.4433
Å
α angle
87.44
°
β angle
63.68
°
γ angle
74.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4DyMg7
Sm
4.00 · 33.3%
Dy
1.00 · 8.3%
Mg
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2322
eV/atom
Formation energy
0.1311
eV/atom
Corrected total energy
-33.0865
eV
Raw total energy
-33.0865
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.7157
Total magnetisation
0.0018
μB

Additional Information

Prototype ID

AB4C7_88_spg12

Decomposition

Sm5DyMg6 Sm2DyMg3 SmMg3

Computed at

2022-04-20 11:27:31.416829

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: agm003668834).

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 agm003668834
data_agm003668834
_cell_length_a     5.71465
_cell_length_b     10.94410
_cell_length_c     6.44330
_cell_angle_alpha  87.44161
_cell_angle_beta   63.67537
_cell_angle_gamma  74.86563
_cell_volume       347.47692
_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 0.61742 0.22027 0.54489 1.00000
  Sm2 Sm 0.38258 0.77973 0.45511 1.00000
  Sm3 Sm 0.76524 0.66743 0.80210 1.00000
  Sm4 Sm 0.23476 0.33257 0.19790 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.77929 0.92285 0.51857 1.00000
  Mg2 Mg 0.22071 0.07715 0.48143 1.00000
  Mg3 Mg 0.07180 0.68408 0.17232 1.00000
  Mg4 Mg 0.92820 0.31592 0.82768 1.00000
  Mg5 Mg 0.37064 0.50311 0.75561 1.00000
  Mg6 Mg 0.50000 0.00000 0.00000 1.00000
  Mg7 Mg 0.62936 0.49689 0.24439 1.00000
Get direct link