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Sr14(InSb4)3

Alexandria ALEX

Alex-ID: agm007993374 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
Sr14(InSb4)3
Alex-ID
agm007993374
Elements
3
Sites
29
Space group
R3 (#146)
Crystal system
trigonal
Volume
1,027.53
ų
Cell a
10.0980
Å
Cell b
10.0980
Å
Cell c
10.0980
Å
α angle
87.82
°
β angle
87.82
°
γ angle
87.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr14(InSb4)3
Sr
14.00 · 48.3%
In
3.00 · 10.3%
Sb
12.00 · 41.4%

Energy & Stability

Energy above hull
0.0340
eV/atom
Formation energy
-0.9015
eV/atom
Corrected total energy
-107.5750
eV
Raw total energy
-107.5750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8691
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B12C14_0_spg146

Decomposition

Sr3InSb3 Sr11InSb9 In

Computed at

2024-08-25 00:04:59.889352

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: agm007993374).

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 agm007993374
data_agm007993374
_cell_length_a     10.09803
_cell_length_b     10.09803
_cell_length_c     10.09803
_cell_angle_alpha  87.82494
_cell_angle_beta   87.82494
_cell_angle_gamma  87.82494
_cell_volume       1027.52619
_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 0.77169 0.41749 0.26773 1.00000
  Sr2 Sr 0.26773 0.77169 0.41749 1.00000
  Sr3 Sr 0.41749 0.26773 0.77169 1.00000
  Sr4 Sr 0.65969 0.98677 0.53484 1.00000
  Sr5 Sr 0.53484 0.65969 0.98677 1.00000
  Sr6 Sr 0.98677 0.53484 0.65969 1.00000
  Sr7 Sr 0.02371 0.17772 0.53072 1.00000
  Sr8 Sr 0.53072 0.02371 0.17772 1.00000
  Sr9 Sr 0.17772 0.53072 0.02371 1.00000
  Sr10 Sr 0.91700 0.76890 0.25415 1.00000
  Sr11 Sr 0.25415 0.91700 0.76890 1.00000
  Sr12 Sr 0.76890 0.25415 0.91700 1.00000
  Sr13 Sr 0.18149 0.18149 0.18149 1.00000
  Sr14 Sr 0.40083 0.40083 0.40083 1.00000
  In1 In 0.99474 0.99474 0.99474 1.00000
  In2 In 0.83454 0.83454 0.83454 1.00000
  In3 In 0.59862 0.59862 0.59862 1.00000
  Sb1 Sb 0.59224 0.70938 0.33274 1.00000
  Sb2 Sb 0.33274 0.59224 0.70938 1.00000
  Sb3 Sb 0.70938 0.33274 0.59224 1.00000
  Sb4 Sb 0.85706 0.58037 0.97158 1.00000
  Sb5 Sb 0.97158 0.85706 0.58037 1.00000
  Sb6 Sb 0.58037 0.97158 0.85706 1.00000
  Sb7 Sb 0.08665 0.47407 0.34563 1.00000
  Sb8 Sb 0.34563 0.08665 0.47407 1.00000
  Sb9 Sb 0.47407 0.34563 0.08665 1.00000
  Sb10 Sb 0.85153 0.09898 0.23388 1.00000
  Sb11 Sb 0.23388 0.85153 0.09898 1.00000
  Sb12 Sb 0.09898 0.23388 0.85153 1.00000
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