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Sm6Tl2Ag

Alexandria ALEX

Alex-ID: agm003489412 · Space group: Immm (#71)

Basic Information

Formula
Sm6Tl2Ag
Alex-ID
agm003489412
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
302.77
ų
Cell a
5.2075
Å
Cell b
7.4926
Å
Cell c
8.9921
Å
α angle
114.62
°
β angle
106.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6Tl2Ag
Sm
6.00 · 66.7%
Tl
2.00 · 22.2%
Ag
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2477
eV/atom
Formation energy
0.0009
eV/atom
Corrected total energy
-35.9171
eV
Raw total energy
-35.9171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
14.0005
Total magnetisation
1.0028
μB

Additional Information

Prototype ID

AB2C6_663_spg12

Decomposition

Sm5Tl3 Sm SmAg

Computed at

2022-02-23 09:20:31.636085

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: agm003489412).

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 agm003489412
data_agm003489412
_cell_length_a     5.20754
_cell_length_b     7.49259
_cell_length_c     8.99214
_cell_angle_alpha  114.62128
_cell_angle_beta   106.61316
_cell_angle_gamma  90.00000
_cell_volume       302.77098
_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 0.16217 0.40737 0.32504 1.00000
  Sm2 Sm 0.83783 0.08233 0.67496 1.00000
  Sm3 Sm 0.83783 0.59263 0.67496 1.00000
  Sm4 Sm 0.50000 0.23865 1.00000 1.00000
  Sm5 Sm 0.16217 0.91767 0.32504 1.00000
  Sm6 Sm 0.50000 0.76135 0.00000 1.00000
  Tl1 Tl 0.66552 0.66634 0.33268 1.00000
  Tl2 Tl 0.33448 0.33366 0.66732 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
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