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SmDy2Tm2Mg5

Alexandria ALEX

Alex-ID: agm005144041 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
SmDy2Tm2Mg5
Alex-ID
agm005144041
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
566.81
ų
Cell a
5.0823
Å
Cell b
10.5606
Å
Cell c
10.5606
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDy2Tm2Mg5
Sm
2.00 · 10.0%
Dy
4.00 · 20.0%
Tm
4.00 · 20.0%
Mg
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1559
eV/atom
Formation energy
0.0744
eV/atom
Corrected total energy
-60.2060
eV
Raw total energy
-60.2060
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
17.4332
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

SmDyMg2 SmMg3 DyMg Tm2Mg

Computed at

2022-07-14 23:42:59.590416

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: agm005144041).

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 agm005144041
data_agm005144041
_cell_length_a     5.08230
_cell_length_b     10.56061
_cell_length_c     10.56061
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       566.81086
_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 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.00000 0.50000 0.50000 1.00000
  Dy1 Dy 0.00000 0.67814 0.17814 1.00000
  Dy2 Dy 0.00000 0.32186 0.82186 1.00000
  Dy3 Dy 0.00000 0.17814 0.32186 1.00000
  Dy4 Dy 0.00000 0.82186 0.67814 1.00000
  Tm1 Tm 0.00000 0.11768 0.61768 1.00000
  Tm2 Tm 0.00000 0.88232 0.38232 1.00000
  Tm3 Tm 0.00000 0.61768 0.88232 1.00000
  Tm4 Tm 0.00000 0.38232 0.11768 1.00000
  Mg1 Mg 0.50000 0.19841 0.07492 1.00000
  Mg2 Mg 0.50000 0.80159 0.92508 1.00000
  Mg3 Mg 0.50000 0.07492 0.80159 1.00000
  Mg4 Mg 0.50000 0.69841 0.42508 1.00000
  Mg5 Mg 0.50000 0.92508 0.19841 1.00000
  Mg6 Mg 0.50000 0.30159 0.57492 1.00000
  Mg7 Mg 0.50000 0.57492 0.69841 1.00000
  Mg8 Mg 0.50000 0.42508 0.30159 1.00000
  Mg9 Mg 0.50000 0.50000 0.00000 1.00000
  Mg10 Mg 0.50000 0.00000 0.50000 1.00000
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