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Sm5(DyTl)2

Alexandria ALEX

Alex-ID: agm008976142 · Space group: C2/m (#12)

Basic Information

Formula
Sm5(DyTl)2
Alex-ID
agm008976142
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
280.09
ų
Cell a
8.9496
Å
Cell b
8.9496
Å
Cell c
9.8503
Å
α angle
62.77
°
β angle
62.77
°
γ angle
23.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5(DyTl)2
Sm
5.00 · 55.6%
Dy
2.00 · 22.2%
Tl
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0512
eV/atom
Formation energy
-0.1350
eV/atom
Corrected total energy
-38.7726
eV
Raw total energy
-38.7726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0725
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_437_spg12

Decomposition

Sm3Dy5 Sm5Tl3 Sm

Computed at

2024-03-08 01:52:31.932823

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: agm008976142).

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 agm008976142
data_agm008976142
_cell_length_a     8.94957
_cell_length_b     8.94957
_cell_length_c     9.85032
_cell_angle_alpha  62.77278
_cell_angle_beta   62.77278
_cell_angle_gamma  23.67793
_cell_volume       280.09252
_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 0.66058 0.66058 0.03263 1.00000
  Sm2 Sm 0.33942 0.33942 0.96737 1.00000
  Sm3 Sm 0.77571 0.77571 0.32714 1.00000
  Sm4 Sm 0.22429 0.22429 0.67286 1.00000
  Sm5 Sm 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.55192 0.55192 0.65377 1.00000
  Dy2 Dy 0.44808 0.44808 0.34623 1.00000
  Tl1 Tl 0.88859 0.88859 0.65765 1.00000
  Tl2 Tl 0.11141 0.11141 0.34235 1.00000
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