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SrSm5Tl4

Alexandria ALEX

Alex-ID: agm003654652 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
SrSm5Tl4
Alex-ID
agm003654652
Elements
3
Sites
20
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
736.49
ų
Cell a
8.6450
Å
Cell b
7.7360
Å
Cell c
11.0125
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrSm5Tl4
Sr
2.00 · 10.0%
Sm
10.00 · 50.0%
Tl
8.00 · 40.0%

Energy & Stability

Energy above hull
0.3580
eV/atom
Formation energy
0.0234
eV/atom
Corrected total energy
-69.0761
eV
Raw total energy
-69.0761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.0347
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

AB4C5_196_spg59

Decomposition

Sm5Tl3 SrTl

Computed at

2022-04-08 04:35:14.722552

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: agm003654652).

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 agm003654652
data_agm003654652
_cell_length_a     8.64495
_cell_length_b     7.73599
_cell_length_c     11.01254
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       736.48839
_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
  Sr1 Sr 0.78920 0.00000 0.00000 1.00000
  Sr2 Sr 0.21080 0.50000 0.50000 1.00000
  Sm1 Sm 0.28620 0.75574 0.79960 1.00000
  Sm2 Sm 0.28620 0.24426 0.79960 1.00000
  Sm3 Sm 0.86156 0.50000 0.00000 1.00000
  Sm4 Sm 0.28620 0.75574 0.20040 1.00000
  Sm5 Sm 0.28620 0.24426 0.20040 1.00000
  Sm6 Sm 0.71380 0.74426 0.29960 1.00000
  Sm7 Sm 0.71380 0.25574 0.29960 1.00000
  Sm8 Sm 0.13844 0.00000 0.50000 1.00000
  Sm9 Sm 0.71380 0.25574 0.70040 1.00000
  Sm10 Sm 0.71380 0.74426 0.70040 1.00000
  Tl1 Tl 0.99574 0.00000 0.75823 1.00000
  Tl2 Tl 0.53516 0.70113 0.00000 1.00000
  Tl3 Tl 0.53516 0.29887 0.00000 1.00000
  Tl4 Tl 0.99574 0.00000 0.24177 1.00000
  Tl5 Tl 0.00426 0.50000 0.25823 1.00000
  Tl6 Tl 0.46484 0.79887 0.50000 1.00000
  Tl7 Tl 0.46484 0.20113 0.50000 1.00000
  Tl8 Tl 0.00426 0.50000 0.74177 1.00000
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