Navigation

HEAS Data Platform · Materials Science Database

Sr3Tl4(InBi)2

Alexandria ALEX

Alex-ID: agm004490776 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Sr3Tl4(InBi)2
Alex-ID
agm004490776
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
379.53
ų
Cell a
4.8767
Å
Cell b
4.8767
Å
Cell c
16.3272
Å
α angle
98.59
°
β angle
98.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Tl4(InBi)2
Sr
3.00 · 27.3%
Tl
4.00 · 36.4%
In
2.00 · 18.2%
Bi
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1352
eV/atom
Formation energy
-0.3051
eV/atom
Corrected total energy
-31.1909
eV
Raw total energy
-31.1909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2605
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_37_spg139

Decomposition

Sr11InBi9 Tl6In SrIn2

Computed at

2022-06-18 06:56:09.566373

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: agm004490776).

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 agm004490776
data_agm004490776
_cell_length_a     4.87666
_cell_length_b     4.87666
_cell_length_c     16.32721
_cell_angle_alpha  98.58877
_cell_angle_beta   98.58877
_cell_angle_gamma  90.00000
_cell_volume       379.53181
_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 0.00000 0.00000 1.00000
  Sr2 Sr 0.20168 0.20168 0.40337 1.00000
  Sr3 Sr 0.79832 0.79832 0.59663 1.00000
  Tl1 Tl 0.38996 0.88996 0.77992 1.00000
  Tl2 Tl 0.88996 0.38996 0.77992 1.00000
  Tl3 Tl 0.11004 0.61004 0.22008 1.00000
  Tl4 Tl 0.61004 0.11004 0.22008 1.00000
  In1 In 0.45633 0.45633 0.91267 1.00000
  In2 In 0.54367 0.54367 0.08733 1.00000
  Bi1 Bi 0.31035 0.31035 0.62071 1.00000
  Bi2 Bi 0.68965 0.68965 0.37929 1.00000
Get direct link