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Sm6Ho2Tl

Alexandria ALEX

Alex-ID: agm005681183 · Space group: Ibam (#72)

Basic Information

Formula
Sm6Ho2Tl
Alex-ID
agm005681183
Elements
3
Sites
18
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
575.27
ų
Cell a
6.3175
Å
Cell b
11.3571
Å
Cell c
11.3571
Å
α angle
47.82
°
β angle
106.14
°
γ angle
106.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6Ho2Tl
Sm
12.00 · 66.7%
Ho
4.00 · 22.2%
Tl
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0929
eV/atom
Formation energy
-0.0008
eV/atom
Corrected total energy
-79.7440
eV
Raw total energy
-79.7440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
21.9490
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1975_spg15

Decomposition

Sm2Ho7 Sm5Tl3 Sm

Computed at

2023-07-12 22:42:26.066647

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: agm005681183).

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 agm005681183
data_agm005681183
_cell_length_a     6.31746
_cell_length_b     11.35708
_cell_length_c     11.35706
_cell_angle_alpha  47.82396
_cell_angle_beta   106.14150
_cell_angle_gamma  106.14134
_cell_volume       575.26842
_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 0.71852 0.50719 0.65170 1.00000
  Sm2 Sm 0.78148 0.34829 0.49281 1.00000
  Sm3 Sm 0.28148 0.49281 0.34829 1.00000
  Sm4 Sm 0.21852 0.65171 0.50719 1.00000
  Sm5 Sm 0.91884 0.91909 0.41884 1.00000
  Sm6 Sm 0.58116 0.58116 0.08091 1.00000
  Sm7 Sm 0.08116 0.08091 0.58116 1.00000
  Sm8 Sm 0.41884 0.41884 0.91909 1.00000
  Sm9 Sm 0.06002 0.84811 0.99289 1.00000
  Sm10 Sm 0.43998 0.00711 0.15189 1.00000
  Sm11 Sm 0.93998 0.15189 0.00711 1.00000
  Sm12 Sm 0.56002 0.99289 0.84811 1.00000
  Ho1 Ho 0.57539 0.82782 0.67204 1.00000
  Ho2 Ho 0.92461 0.32796 0.17218 1.00000
  Ho3 Ho 0.42461 0.17218 0.32796 1.00000
  Ho4 Ho 0.07539 0.67204 0.82782 1.00000
  Tl1 Tl 0.25000 0.24982 0.75018 1.00000
  Tl2 Tl 0.75000 0.75018 0.24982 1.00000
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