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Sm8HoTl6

Alexandria ALEX

Alex-ID: agm003698529 · Space group: R-3 (#148)

Basic Information

Formula
Sm8HoTl6
Alex-ID
agm003698529
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
488.19
ų
Cell a
9.2531
Å
Cell b
9.2531
Å
Cell c
8.4786
Å
α angle
56.93
°
β angle
56.93
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8HoTl6
Sm
8.00 · 53.3%
Ho
1.00 · 6.7%
Tl
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1755
eV/atom
Formation energy
-0.1509
eV/atom
Corrected total energy
-58.8275
eV
Raw total energy
-58.8275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.3799
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_64_spg148

Decomposition

Sm2Ho3Tl4 Sm5Tl3 SmTl

Computed at

2022-04-13 14:46:23.644017

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: agm003698529).

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 agm003698529
data_agm003698529
_cell_length_a     9.25315
_cell_length_b     9.25315
_cell_length_c     8.47863
_cell_angle_alpha  56.92924
_cell_angle_beta   56.92924
_cell_angle_gamma  60.00000
_cell_volume       488.19000
_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 0.55448 0.22424 0.33092 1.00000
  Sm2 Sm 0.77576 0.10964 0.66908 1.00000
  Sm3 Sm 0.10964 0.44552 0.66908 1.00000
  Sm4 Sm 0.66585 0.66585 0.00244 1.00000
  Sm5 Sm 0.33415 0.33415 0.99756 1.00000
  Sm6 Sm 0.89036 0.55448 0.33092 1.00000
  Sm7 Sm 0.22424 0.89036 0.33092 1.00000
  Sm8 Sm 0.44552 0.77576 0.66908 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.38909 0.06046 0.81846 1.00000
  Tl2 Tl 0.93954 0.26801 0.18154 1.00000
  Tl3 Tl 0.26801 0.61091 0.18154 1.00000
  Tl4 Tl 0.73199 0.38909 0.81846 1.00000
  Tl5 Tl 0.06046 0.73199 0.81846 1.00000
  Tl6 Tl 0.61091 0.93954 0.18154 1.00000
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