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Sm2Dy7Tm4

Alexandria ALEX

Alex-ID: agm005641484 · Space group: P-31m (#162)

Basic Information

Formula
Sm2Dy7Tm4
Alex-ID
agm005641484
Elements
3
Sites
13
Space group
P-31m (#162)
Crystal system
trigonal
Volume
417.69
ų
Cell a
6.0434
Å
Cell b
6.0434
Å
Cell c
13.2056
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Dy7Tm4
Sm
2.00 · 15.4%
Dy
7.00 · 53.8%
Tm
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1989
eV/atom
Formation energy
0.1931
eV/atom
Corrected total energy
-57.0485
eV
Raw total energy
-57.0485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.5078
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C7_84_spg162

Decomposition

DyTm5 Sm3Dy5 SmDy5

Computed at

2023-06-15 09:06:55.601611

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: agm005641484).

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 agm005641484
data_agm005641484
_cell_length_a     6.04342
_cell_length_b     6.04342
_cell_length_c     13.20563
_cell_angle_alpha  89.99973
_cell_angle_beta   90.00007
_cell_angle_gamma  120.00004
_cell_volume       417.69130
_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 0.66667 0.33333 0.00000 1.00000
  Sm2 Sm 0.33333 0.66667 0.00000 1.00000
  Dy1 Dy 0.00000 0.64384 0.78142 1.00000
  Dy2 Dy 1.00000 0.35616 0.21858 1.00000
  Dy3 Dy 0.00000 0.00000 0.00000 1.00000
  Dy4 Dy 0.64384 0.00000 0.78142 1.00000
  Dy5 Dy 0.35616 1.00000 0.21858 1.00000
  Dy6 Dy 0.64384 0.64384 0.21858 1.00000
  Dy7 Dy 0.35616 0.35616 0.78142 1.00000
  Tm1 Tm 1.00000 1.00000 0.60508 1.00000
  Tm2 Tm 0.00000 0.00000 0.39492 1.00000
  Tm3 Tm 0.66667 0.33333 0.50000 1.00000
  Tm4 Tm 0.33333 0.66667 0.50000 1.00000
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