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Sm4Tl5Ag

Alexandria ALEX

Alex-ID: agm006128992 · Space group: C2/m (#12)

Basic Information

Formula
Sm4Tl5Ag
Alex-ID
agm006128992
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
280.19
ų
Cell a
5.1328
Å
Cell b
6.5757
Å
Cell c
9.3107
Å
α angle
111.05
°
β angle
106.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Tl5Ag
Sm
4.00 · 40.0%
Tl
5.00 · 50.0%
Ag
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0529
eV/atom
Formation energy
-0.2920
eV/atom
Corrected total energy
-36.4964
eV
Raw total energy
-36.4964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0688
eV
DOS at Fermi level
6.8086
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_216_spg12

Decomposition

Sm3Tl5 SmTl Sm14Ag51

Computed at

2023-10-10 16:56:53

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: agm006128992).

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 agm006128992
data_agm006128992
_cell_length_a     5.13280
_cell_length_b     6.57565
_cell_length_c     9.31070
_cell_angle_alpha  111.05146
_cell_angle_beta   106.00003
_cell_angle_gamma  89.99983
_cell_volume       280.19308
_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 0.69609 0.28283 0.39218 1.00000
  Sm2 Sm 0.08561 0.82881 0.17121 1.00000
  Sm3 Sm 0.30391 0.71717 0.60782 1.00000
  Sm4 Sm 0.91439 0.17119 0.82879 1.00000
  Tl1 Tl 0.29578 0.20112 0.59156 1.00000
  Tl2 Tl 0.10469 0.35516 0.20938 1.00000
  Tl3 Tl 0.89531 0.64484 0.79062 1.00000
  Tl4 Tl 0.50000 0.50000 0.00000 1.00000
  Tl5 Tl 0.70422 0.79888 0.40844 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
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