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SrTlSb

Alexandria ALEX

Alex-ID: agm069785249 · Space group: I4/mmm (#139)

Basic Information

Formula
SrTlSb
Alex-ID
agm069785249
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
204.11
ų
Cell a
9.5016
Å
Cell b
9.5016
Å
Cell c
9.5016
Å
α angle
150.77
°
β angle
150.77
°
γ angle
41.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTlSb
Sr
2.00 · 33.3%
Tl
2.00 · 33.3%
Sb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0540
eV/atom
Formation energy
-0.5899
eV/atom
Corrected total energy
-19.8958
eV
Raw total energy
-19.8958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0316
eV
DOS at Fermi level
5.6584
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_84_spg12

Decomposition

Tl SrSb

Computed at

2025-04-16 04:47:32

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: agm069785249).

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 agm069785249
data_agm069785249
_cell_length_a     9.50160
_cell_length_b     9.50160
_cell_length_c     9.50160
_cell_angle_alpha  150.76715
_cell_angle_beta   150.76715
_cell_angle_gamma  41.81646
_cell_volume       204.10952
_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 0.33277 0.33277 0.00000 1.00000
  Sr2 Sr 0.66723 0.66723 0.00000 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.50000 0.00000 0.50000 1.00000
  Sb1 Sb 0.14255 0.14255 0.00000 1.00000
  Sb2 Sb 0.85745 0.85745 0.00000 1.00000
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