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Sm2DyTl2

Alexandria ALEX

Alex-ID: agm003389097 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Sm2DyTl2
Alex-ID
agm003389097
Elements
3
Sites
10
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
297.28
ų
Cell a
5.5677
Å
Cell b
6.5579
Å
Cell c
8.6047
Å
α angle
90.00
°
β angle
108.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2DyTl2
Sm
4.00 · 40.0%
Dy
2.00 · 20.0%
Tl
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0793
eV/atom
Formation energy
-0.2461
eV/atom
Corrected total energy
-40.0276
eV
Raw total energy
-40.0276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
10.6733
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_83_spg36

Decomposition

Sm2Dy3Tl4 Dy5Tl3 Sm5Tl3

Computed at

2022-02-11 23:48:27.356046

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: agm003389097).

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 agm003389097
data_agm003389097
_cell_length_a     5.56767
_cell_length_b     6.55786
_cell_length_c     8.60469
_cell_angle_alpha  90.00000
_cell_angle_beta   108.87626
_cell_angle_gamma  90.00000
_cell_volume       297.27825
_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 0.96854 0.79390 0.93707 1.00000
  Sm2 Sm 0.80225 0.33518 0.60449 1.00000
  Sm3 Sm 0.19775 0.83518 0.39551 1.00000
  Sm4 Sm 0.03146 0.29390 0.06293 1.00000
  Dy1 Dy 0.40304 0.08642 0.80607 1.00000
  Dy2 Dy 0.59696 0.58642 0.19393 1.00000
  Tl1 Tl 0.40379 0.56976 0.80759 1.00000
  Tl2 Tl 0.78016 0.84910 0.56031 1.00000
  Tl3 Tl 0.21984 0.34910 0.43969 1.00000
  Tl4 Tl 0.59621 0.06976 0.19241 1.00000
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