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Sm2Dy2Y2Mg

Alexandria ALEX

Alex-ID: agm017263714 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Sm2Dy2Y2Mg
Alex-ID
agm017263714
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
218.58
ų
Cell a
17.1044
Å
Cell b
17.1044
Å
Cell c
17.1044
Å
α angle
167.94
°
β angle
167.94
°
γ angle
17.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Dy2Y2Mg
Sm
2.00 · 28.6%
Dy
2.00 · 28.6%
Y
2.00 · 28.6%
Mg
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0293
eV/atom
Formation energy
-0.0076
eV/atom
Corrected total energy
-33.2283
eV
Raw total energy
-33.2283
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
10.3579
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB2C2D2_117_spg119

Decomposition

Sm3Dy5 Y2Mg Sm

Computed at

2025-05-06 19:19:17

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: agm017263714).

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 agm017263714
data_agm017263714
_cell_length_a     17.10436
_cell_length_b     17.10436
_cell_length_c     17.10436
_cell_angle_alpha  167.93592
_cell_angle_beta   167.93592
_cell_angle_gamma  17.09300
_cell_volume       218.57903
_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 0.36322 0.36322 0.00000 1.00000
  Sm2 Sm 0.63678 0.63678 0.00000 1.00000
  Dy1 Dy 0.06401 0.06401 0.00000 1.00000
  Dy2 Dy 0.93599 0.93599 0.00000 1.00000
  Y1 Y 0.21273 0.21273 0.00000 1.00000
  Y2 Y 0.78727 0.78727 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
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