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Sm12Dy2Tm5

Alexandria ALEX

Alex-ID: agm005673294 · Space group: C2/m (#12)

Basic Information

Formula
Sm12Dy2Tm5
Alex-ID
agm005673294
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
638.94
ų
Cell a
9.9191
Å
Cell b
9.4513
Å
Cell c
11.3441
Å
α angle
52.91
°
β angle
90.00
°
γ angle
121.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm12Dy2Tm5
Sm
12.00 · 63.2%
Dy
2.00 · 10.5%
Tm
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1071
eV/atom
Formation energy
0.1042
eV/atom
Corrected total energy
-86.2682
eV
Raw total energy
-86.2682
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.3438
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_299_spg12

Decomposition

DyTm5 Sm3Dy5 Sm

Computed at

2023-06-26 08:54:11.217141

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: agm005673294).

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 agm005673294
data_agm005673294
_cell_length_a     9.91913
_cell_length_b     9.45129
_cell_length_c     11.34408
_cell_angle_alpha  52.91039
_cell_angle_beta   89.99999
_cell_angle_gamma  121.65139
_cell_volume       638.93854
_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 0.09642 0.19285 0.10727 1.00000
  Sm2 Sm 0.05717 0.60335 0.79672 1.00000
  Sm3 Sm 0.54617 0.60335 0.79672 1.00000
  Sm4 Sm 0.15221 0.79587 0.40123 1.00000
  Sm5 Sm 0.64367 0.79587 0.40123 1.00000
  Sm6 Sm 0.39456 0.78913 0.91570 1.00000
  Sm7 Sm 0.60544 0.21087 0.08430 1.00000
  Sm8 Sm 0.84779 0.20413 0.59877 1.00000
  Sm9 Sm 0.35633 0.20413 0.59877 1.00000
  Sm10 Sm 0.94283 0.39665 0.20328 1.00000
  Sm11 Sm 0.45383 0.39665 0.20328 1.00000
  Sm12 Sm 0.90358 0.80715 0.89273 1.00000
  Dy1 Dy 0.75011 0.00000 1.00000 1.00000
  Dy2 Dy 0.24989 1.00000 0.00000 1.00000
  Tm1 Tm 0.18973 0.37947 0.70433 1.00000
  Tm2 Tm 0.29564 0.59128 0.30234 1.00000
  Tm3 Tm 0.00000 0.00000 0.50000 1.00000
  Tm4 Tm 0.70436 0.40872 0.69766 1.00000
  Tm5 Tm 0.81027 0.62053 0.29567 1.00000
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