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SmDyMg

Alexandria ALEX

Alex-ID: agm003606402 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
SmDyMg
Alex-ID
agm003606402
Elements
3
Sites
6
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
178.89
ų
Cell a
5.4409
Å
Cell b
3.4465
Å
Cell c
10.1330
Å
α angle
70.30
°
β angle
90.00
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDyMg
Sm
2.00 · 33.3%
Dy
2.00 · 33.3%
Mg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0876
eV/atom
Formation energy
0.0217
eV/atom
Corrected total energy
-21.7135
eV
Raw total energy
-21.7135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
7.4241
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_722_spg51

Decomposition

Sm5DyMg6 SmDy5

Computed at

2022-03-07 19:44:26.867539

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: agm003606402).

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 agm003606402
data_agm003606402
_cell_length_a     5.44086
_cell_length_b     3.44646
_cell_length_c     10.13305
_cell_angle_alpha  70.29657
_cell_angle_beta   90.00224
_cell_angle_gamma  90.00663
_cell_volume       178.88654
_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 0.97726 0.06523 0.74537 1.00000
  Sm2 Sm 0.47719 0.21932 0.58305 1.00000
  Dy1 Dy 0.47726 0.38196 0.92523 1.00000
  Dy2 Dy 0.97683 0.90226 0.40318 1.00000
  Mg1 Mg 0.47599 0.56452 0.24444 1.00000
  Mg2 Mg 0.97705 0.71888 0.08384 1.00000
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