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SmY2Tl3

Alexandria ALEX

Alex-ID: agm015914293 · Space group: Imma (#74)

Basic Information

Formula
SmY2Tl3
Alex-ID
agm015914293
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
334.76
ų
Cell a
9.3735
Å
Cell b
9.3735
Å
Cell c
9.3735
Å
α angle
146.44
°
β angle
132.10
°
γ angle
59.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmY2Tl3
Sm
2.00 · 16.7%
Y
4.00 · 33.3%
Tl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-0.3756
eV/atom
Corrected total energy
-54.0040
eV
Raw total energy
-54.0040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
10.7585
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

SmYTl2 SmY3Tl4

Computed at

2025-01-19 12:02:34

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: agm015914293).

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 agm015914293
data_agm015914293
_cell_length_a     9.37352
_cell_length_b     9.37352
_cell_length_c     9.37352
_cell_angle_alpha  146.44358
_cell_angle_beta   132.09623
_cell_angle_gamma  59.75360
_cell_volume       334.75535
_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 0.58150 0.83150 0.75000 1.00000
  Sm2 Sm 0.41850 0.16850 0.25000 1.00000
  Y1 Y 0.91612 0.16612 0.75000 1.00000
  Y2 Y 0.25262 0.50262 0.75000 1.00000
  Y3 Y 0.08388 0.83388 0.25000 1.00000
  Y4 Y 0.74738 0.49738 0.25000 1.00000
  Tl1 Tl 0.67266 0.66510 0.00756 1.00000
  Tl2 Tl 0.84245 0.33490 0.50756 1.00000
  Tl3 Tl 0.00000 0.00000 0.00000 1.00000
  Tl4 Tl 0.32734 0.33490 0.99244 1.00000
  Tl5 Tl 0.50000 0.00000 0.50000 1.00000
  Tl6 Tl 0.15755 0.66510 0.49244 1.00000
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