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Sr4TlIn

Alexandria ALEX

Alex-ID: agm005809480 · Space group: P2_1/m (#11)

Basic Information

Formula
Sr4TlIn
Alex-ID
agm005809480
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
465.66
ų
Cell a
5.9810
Å
Cell b
7.6713
Å
Cell c
11.6237
Å
α angle
90.00
°
β angle
119.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4TlIn
Sr
8.00 · 66.7%
Tl
2.00 · 16.7%
In
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0485
eV/atom
Formation energy
-0.2660
eV/atom
Corrected total energy
-26.9802
eV
Raw total energy
-26.9802
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
19.8625
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1227_spg11

Decomposition

Sr6Tl5In Sr28In11 Sr2Tl

Computed at

2023-07-31 10:17:21.771576

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: agm005809480).

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 agm005809480
data_agm005809480
_cell_length_a     5.98102
_cell_length_b     7.67132
_cell_length_c     11.62374
_cell_angle_alpha  90.00000
_cell_angle_beta   119.17519
_cell_angle_gamma  90.00000
_cell_volume       465.66308
_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 0.64131 0.25000 0.41653 1.00000
  Sr2 Sr 0.35869 0.75000 0.58347 1.00000
  Sr3 Sr 0.66915 0.25000 0.91075 1.00000
  Sr4 Sr 0.33085 0.75000 0.08925 1.00000
  Sr5 Sr 0.97338 0.00239 0.24344 1.00000
  Sr6 Sr 0.02662 0.50239 0.75656 1.00000
  Sr7 Sr 0.97338 0.49761 0.24344 1.00000
  Sr8 Sr 0.02662 0.99761 0.75656 1.00000
  Tl1 Tl 0.29150 0.25000 0.57530 1.00000
  Tl2 Tl 0.70850 0.75000 0.42470 1.00000
  In1 In 0.32825 0.25000 0.07948 1.00000
  In2 In 0.67175 0.75000 0.92052 1.00000
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