In4Sb5(ClO4)3

Alexandria ALEX

Alex-ID: agm016923734 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

In4Sb5(ClO4)3

Alex-ID

agm016923734

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

1,063.82

Å³

Cell a

8.2182

Cell b

10.8584

Cell c

12.7886

α angle

75.38

β angle

75.62

γ angle

80.77

Composition

Element Composition (atomic fraction)

Composition Info

Formula

In4Sb5(ClO4)3

8.00 · 16.7%

10.00 · 20.8%

6.00 · 12.5%

24.00 · 50.0%

Energy & Stability

Energy above hull

0.0074

eV/atom

Formation energy

-1.8032

eV/atom

Corrected total energy

-276.4570

Raw total energy

-259.6021

Electronic Structure

Indirect band gap

2.9762

Direct band gap

2.9852

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B4C5D12_4_spg2

Decomposition

Sb8Cl2O11 In2Sb2Cl2O5 In2O3

Computed at

2025-02-01 11:10:24

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: agm016923734).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm016923734
data_agm016923734
_cell_length_a     8.21815
_cell_length_b     10.85841
_cell_length_c     12.78860
_cell_angle_alpha  75.38092
_cell_angle_beta   75.61858
_cell_angle_gamma  80.76675
_cell_volume       1063.81998
_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
  In1 In 0.00000 0.50000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  In3 In 0.74291 0.79097 0.98281 1.00000
  In4 In 0.25709 0.20903 0.01719 1.00000
  In5 In 0.35708 0.71856 0.97361 1.00000
  In6 In 0.64292 0.28144 0.02639 1.00000
  In7 In 0.84362 0.82586 0.46905 1.00000
  In8 In 0.15638 0.17414 0.53095 1.00000
  Sb1 Sb 0.01253 0.28973 0.80540 1.00000
  Sb2 Sb 0.98747 0.71027 0.19460 1.00000
  Sb3 Sb 0.78504 0.61339 0.76323 1.00000
  Sb4 Sb 0.21496 0.38661 0.23677 1.00000
  Sb5 Sb 0.38779 0.49242 0.82165 1.00000
  Sb6 Sb 0.61221 0.50758 0.17835 1.00000
  Sb7 Sb 0.09783 0.87773 0.74468 1.00000
  Sb8 Sb 0.90217 0.12227 0.25532 1.00000
  Sb9 Sb 0.57560 0.99257 0.19675 1.00000
  Sb10 Sb 0.42440 0.00743 0.80325 1.00000
  Cl1 Cl 0.90232 0.31361 0.52271 1.00000
  Cl2 Cl 0.09768 0.68639 0.47729 1.00000
  Cl3 Cl 0.79115 0.95450 0.60747 1.00000
  Cl4 Cl 0.20885 0.04550 0.39253 1.00000
  Cl5 Cl 0.60627 0.70650 0.50877 1.00000
  Cl6 Cl 0.39373 0.29350 0.49123 1.00000
  O1 O 0.87106 0.65210 0.88177 1.00000
  O2 O 0.12894 0.34790 0.11823 1.00000
  O3 O 0.76530 0.90838 0.09546 1.00000
  O4 O 0.23470 0.09162 0.90454 1.00000
  O5 O 0.22883 0.58680 0.92844 1.00000
  O6 O 0.77117 0.41320 0.07156 1.00000
  O7 O 0.86856 0.18563 0.93549 1.00000
  O8 O 0.13144 0.81437 0.06451 1.00000
  O9 O 0.54482 0.60813 0.84712 1.00000
  O10 O 0.45518 0.39187 0.15288 1.00000
  O11 O 0.45852 0.33544 0.92598 1.00000
  O12 O 0.54148 0.66456 0.07402 1.00000
  O13 O 0.81658 0.42497 0.81602 1.00000
  O14 O 0.18342 0.57503 0.18398 1.00000
  O15 O 0.87120 0.63475 0.10600 1.00000
  O16 O 0.12880 0.36525 0.89400 1.00000
  O17 O 0.52174 0.87971 0.92006 1.00000
  O18 O 0.47826 0.12029 0.07994 1.00000
  O19 O 0.93436 0.91536 0.87885 1.00000
  O20 O 0.06564 0.08464 0.12115 1.00000
  O21 O 0.84476 0.94449 0.31576 1.00000
  O22 O 0.15524 0.05551 0.68424 1.00000
  O23 O 0.29602 0.85769 0.81897 1.00000
  O24 O 0.70398 0.14231 0.18103 1.00000

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