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Sm4Dy5Tl

Alexandria ALEX

Alex-ID: agm006079997 · Space group: P4/mmm (#123)

Basic Information

Formula
Sm4Dy5Tl
Alex-ID
agm006079997
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
314.48
ų
Cell a
4.1544
Å
Cell b
4.1544
Å
Cell c
18.2212
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Dy5Tl
Sm
4.00 · 40.0%
Dy
5.00 · 50.0%
Tl
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1263
eV/atom
Formation energy
0.0402
eV/atom
Corrected total energy
-43.8769
eV
Raw total energy
-43.8769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.1352
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB4C5_447_spg47

Decomposition

Sm3Dy5 SmDy5 Sm5Tl3

Computed at

2023-10-18 03:33:58

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: agm006079997).

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 agm006079997
data_agm006079997
_cell_length_a     4.15438
_cell_length_b     4.15438
_cell_length_c     18.22124
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       314.47760
_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 0.19706 1.00000
  Sm2 Sm 0.00000 0.00000 0.39823 1.00000
  Sm3 Sm 0.00000 0.00000 0.60177 1.00000
  Sm4 Sm 0.00000 0.00000 0.80294 1.00000
  Dy1 Dy 0.50000 0.50000 0.08891 1.00000
  Dy2 Dy 0.50000 0.50000 0.29351 1.00000
  Dy3 Dy 0.50000 0.50000 0.50000 1.00000
  Dy4 Dy 0.50000 0.50000 0.70649 1.00000
  Dy5 Dy 0.50000 0.50000 0.91109 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
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