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Sm3(DyTm)2

Alexandria ALEX

Alex-ID: agm010098196 · Space group: C2/m (#12)

Basic Information

Formula
Sm3(DyTm)2
Alex-ID
agm010098196
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
223.70
ų
Cell a
6.1700
Å
Cell b
6.1700
Å
Cell c
7.9658
Å
α angle
82.51
°
β angle
97.49
°
γ angle
131.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3(DyTm)2
Sm
3.00 · 42.9%
Dy
2.00 · 28.6%
Tm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0277
eV/atom
Formation energy
0.0236
eV/atom
Corrected total energy
-32.1561
eV
Raw total energy
-32.1561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5842
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_98_spg12

Decomposition

DyTm5 Sm3Dy5 Sm

Computed at

2025-05-28 20:59:00

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: agm010098196).

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 agm010098196
data_agm010098196
_cell_length_a     6.16996
_cell_length_b     6.16996
_cell_length_c     7.96581
_cell_angle_alpha  82.51424
_cell_angle_beta   97.48576
_cell_angle_gamma  131.81535
_cell_volume       223.69514
_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 0.50000 1.00000
  Sm2 Sm 0.28648 0.71352 0.35467 1.00000
  Sm3 Sm 0.71352 0.28648 0.64533 1.00000
  Dy1 Dy 0.42802 0.57198 0.78925 1.00000
  Dy2 Dy 0.57198 0.42802 0.21075 1.00000
  Tm1 Tm 0.14254 0.85746 0.92984 1.00000
  Tm2 Tm 0.85746 0.14254 0.07016 1.00000
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