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SmY(HoTl2)2

Alexandria ALEX

Alex-ID: agm017807045 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
SmY(HoTl2)2
Alex-ID
agm017807045
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
221.31
ų
Cell a
9.3262
Å
Cell b
9.3262
Å
Cell c
9.3262
Å
α angle
33.60
°
β angle
33.60
°
γ angle
33.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmY(HoTl2)2
Sm
1.00 · 12.5%
Y
1.00 · 12.5%
Ho
2.00 · 25.0%
Tl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-0.3527
eV/atom
Corrected total energy
-32.6305
eV
Raw total energy
-32.6305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
6.9442
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

SmHoTl2 SmYTl2 YHo2Tl3

Computed at

2025-03-01 00:47:14

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: agm017807045).

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 agm017807045
data_agm017807045
_cell_length_a     9.32621
_cell_length_b     9.32621
_cell_length_c     9.32621
_cell_angle_alpha  33.60201
_cell_angle_beta   33.60201
_cell_angle_gamma  33.60201
_cell_volume       221.31011
_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 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.25040 0.25040 0.25040 1.00000
  Ho2 Ho 0.74960 0.74960 0.74960 1.00000
  Tl1 Tl 0.87578 0.87578 0.87578 1.00000
  Tl2 Tl 0.62588 0.62588 0.62588 1.00000
  Tl3 Tl 0.12422 0.12422 0.12422 1.00000
  Tl4 Tl 0.37412 0.37412 0.37412 1.00000
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