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Sm4YTl3

Alexandria ALEX

Alex-ID: agm003550239 · Space group: Immm (#71)

Basic Information

Formula
Sm4YTl3
Alex-ID
agm003550239
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
248.93
ų
Cell a
3.6374
Å
Cell b
9.0055
Å
Cell c
9.0176
Å
α angle
119.94
°
β angle
101.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4YTl3
Sm
4.00 · 50.0%
Y
1.00 · 12.5%
Tl
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1629
eV/atom
Formation energy
-0.1575
eV/atom
Corrected total energy
-33.7157
eV
Raw total energy
-33.7157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0208
eV
DOS at Fermi level
9.4706
Total magnetisation
0.0025
μB

Additional Information

Prototype ID

AB3C4_353_spg71

Decomposition

Y5Tl3 Sm5Tl3

Computed at

2022-03-23 07:05:45.987404

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: agm003550239).

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 agm003550239
data_agm003550239
_cell_length_a     3.63739
_cell_length_b     9.00546
_cell_length_c     9.01764
_cell_angle_alpha  119.94169
_cell_angle_beta   101.63533
_cell_angle_gamma  90.00000
_cell_volume       248.93169
_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 0.36215 0.56067 0.72430 1.00000
  Sm2 Sm 0.63785 0.43933 0.27570 1.00000
  Sm3 Sm 0.63776 0.83610 0.27551 1.00000
  Sm4 Sm 0.36224 0.16390 0.72449 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.50000 0.00000 1.00000
  Tl2 Tl 0.18296 0.18284 0.36592 1.00000
  Tl3 Tl 0.81704 0.81716 0.63408 1.00000
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