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Sm5(Dy6Tm)2

Alexandria ALEX

Alex-ID: agm005662264 · Space group: P-1 (#2)

Basic Information

Formula
Sm5(Dy6Tm)2
Alex-ID
agm005662264
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
614.37
ų
Cell a
6.0136
Å
Cell b
11.3337
Å
Cell c
12.1131
Å
α angle
118.20
°
β angle
84.33
°
γ angle
120.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5(Dy6Tm)2
Sm
5.00 · 26.3%
Dy
12.00 · 63.2%
Tm
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1242
eV/atom
Formation energy
0.1197
eV/atom
Corrected total energy
-85.5308
eV
Raw total energy
-85.5308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.4575
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B5C12_311_spg2

Decomposition

DyTm5 Sm3Dy5 SmDy5

Computed at

2023-06-27 15:29:54.713236

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: agm005662264).

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 agm005662264
data_agm005662264
_cell_length_a     6.01365
_cell_length_b     11.33367
_cell_length_c     12.11315
_cell_angle_alpha  118.20173
_cell_angle_beta   84.32521
_cell_angle_gamma  120.71348
_cell_volume       614.36826
_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 0.12180 0.62409 0.66790 1.00000
  Sm2 Sm 0.59276 0.69198 0.15543 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Sm4 Sm 0.40724 0.30802 0.84457 1.00000
  Sm5 Sm 0.87820 0.37591 0.33210 1.00000
  Dy1 Dy 0.20572 0.04203 0.22457 1.00000
  Dy2 Dy 0.09863 0.66876 0.98671 1.00000
  Dy3 Dy 0.62004 0.65953 0.84337 1.00000
  Dy4 Dy 0.07830 0.69082 0.28856 1.00000
  Dy5 Dy 0.56973 0.64299 0.45896 1.00000
  Dy6 Dy 0.35756 0.92972 0.60821 1.00000
  Dy7 Dy 0.64244 0.07028 0.39179 1.00000
  Dy8 Dy 0.92170 0.30918 0.71144 1.00000
  Dy9 Dy 0.43027 0.35701 0.54104 1.00000
  Dy10 Dy 0.90137 0.33124 0.01329 1.00000
  Dy11 Dy 0.37996 0.34047 0.15663 1.00000
  Dy12 Dy 0.79428 0.95797 0.77543 1.00000
  Tm1 Tm 0.73031 0.01356 0.07884 1.00000
  Tm2 Tm 0.26969 0.98644 0.92116 1.00000
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