Navigation

HEAS Data Platform · Materials Science Database

SrTlSb

Alexandria ALEX

Alex-ID: agm003599544 · Space group: Imm2 (#44)

Basic Information

Formula
SrTlSb
Alex-ID
agm003599544
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
208.88
ų
Cell a
4.5684
Å
Cell b
7.1480
Å
Cell c
7.1480
Å
α angle
88.34
°
β angle
71.36
°
γ angle
71.36
°

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
0.1408
eV/atom
Formation energy
-0.5031
eV/atom
Corrected total energy
-19.3750
eV
Raw total energy
-19.3750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0504
eV
DOS at Fermi level
2.3697
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_33_spg12

Decomposition

Tl SrSb

Computed at

2022-03-10 04:28:26.829755

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: agm003599544).

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 agm003599544
data_agm003599544
_cell_length_a     4.56841
_cell_length_b     7.14796
_cell_length_c     7.14796
_cell_angle_alpha  88.34087
_cell_angle_beta   71.36364
_cell_angle_gamma  71.36364
_cell_volume       208.88203
_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 0.00000 0.58403 0.41597 1.00000
  Sr2 Sr 0.50000 0.16508 0.83492 1.00000
  Tl1 Tl 0.32339 0.98813 0.36510 1.00000
  Tl2 Tl 0.67661 0.63490 0.01187 1.00000
  Sb1 Sb 0.24033 0.76334 0.75599 1.00000
  Sb2 Sb 0.75967 0.24401 0.23666 1.00000
Get direct link