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Sm5(DyTm)3

Alexandria ALEX

Alex-ID: agm005686209 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Sm5(DyTm)3
Alex-ID
agm005686209
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
371.57
ų
Cell a
3.4328
Å
Cell b
11.1797
Å
Cell c
11.1797
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5(DyTm)3
Sm
5.00 · 45.5%
Dy
3.00 · 27.3%
Tm
3.00 · 27.3%

Energy & Stability

Energy above hull
0.3376
eV/atom
Formation energy
0.3336
eV/atom
Corrected total energy
-47.1738
eV
Raw total energy
-47.1738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.8522
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_64_spg189

Decomposition

DyTm5 Sm3Dy5 Sm

Computed at

2023-06-23 01:15:02.232717

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: agm005686209).

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 agm005686209
data_agm005686209
_cell_length_a     3.43282
_cell_length_b     11.17972
_cell_length_c     11.17973
_cell_angle_alpha  120.00003
_cell_angle_beta   90.00005
_cell_angle_gamma  89.99999
_cell_volume       371.57317
_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 0.66667 0.33333 1.00000
  Sm2 Sm 0.50000 0.33333 0.66667 1.00000
  Sm3 Sm 0.50000 0.33850 1.00000 1.00000
  Sm4 Sm 0.50000 0.66150 0.66150 1.00000
  Sm5 Sm 0.50000 1.00000 0.33850 1.00000
  Dy1 Dy 0.00000 0.59559 0.00000 1.00000
  Dy2 Dy 1.00000 0.00000 0.59559 1.00000
  Dy3 Dy 0.00000 0.40441 0.40441 1.00000
  Tm1 Tm 0.50000 0.84085 0.00000 1.00000
  Tm2 Tm 0.50000 0.15915 0.15915 1.00000
  Tm3 Tm 0.50000 0.00000 0.84085 1.00000
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