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HEAS Data Platform · Materials Science Database

In12As3Cl5

Alexandria ALEX

Alex-ID: agm001820985 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
In12As3Cl5
Alex-ID
agm001820985
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
2,838.99
ų
Cell a
15.4500
Å
Cell b
15.4500
Å
Cell c
15.4500
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In12As3Cl5
As
12.00 · 15.0%
Cl
20.00 · 25.0%
In
48.00 · 60.0%

Energy & Stability

Energy above hull
0.3317
eV/atom
Formation energy
-0.2864
eV/atom
Corrected total energy
-236.7227
eV
Raw total energy
-236.7227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.9592
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

InAs In InCl

Computed at

2021-07-22 12:44:18.611084

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: agm001820985).

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 agm001820985
data_agm001820985
_cell_length_a     15.45001
_cell_length_b     15.45001
_cell_length_c     15.45001
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2838.99473
_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
  As1 As 0.75000 0.37500 0.12500 1.00000
  As2 As 0.87500 0.75000 0.12500 1.00000
  As3 As 0.37500 0.75000 0.62500 1.00000
  As4 As 0.25000 0.12500 0.37500 1.00000
  As5 As 0.87500 0.12500 0.25000 1.00000
  As6 As 0.37500 0.62500 0.25000 1.00000
  As7 As 0.62500 0.37500 0.75000 1.00000
  As8 As 0.12500 0.87500 0.75000 1.00000
  As9 As 0.75000 0.87500 0.62500 1.00000
  As10 As 0.62500 0.25000 0.37500 1.00000
  As11 As 0.12500 0.25000 0.87500 1.00000
  As12 As 0.25000 0.62500 0.87500 1.00000
  Cl1 Cl 0.12500 0.37500 0.25000 1.00000
  Cl2 Cl 0.00000 0.50000 0.00000 1.00000
  Cl3 Cl 0.00000 0.00000 0.00000 1.00000
  Cl4 Cl 0.37500 0.25000 0.12500 1.00000
  Cl5 Cl 0.50000 0.00000 0.50000 1.00000
  Cl6 Cl 0.50000 0.50000 0.00000 1.00000
  Cl7 Cl 0.12500 0.75000 0.37500 1.00000
  Cl8 Cl 0.75000 0.12500 0.87500 1.00000
  Cl9 Cl 0.75000 0.62500 0.37500 1.00000
  Cl10 Cl 0.37500 0.12500 0.75000 1.00000
  Cl11 Cl 0.62500 0.87500 0.25000 1.00000
  Cl12 Cl 0.50000 0.50000 0.50000 1.00000
  Cl13 Cl 0.50000 0.00000 0.00000 1.00000
  Cl14 Cl 0.00000 0.00000 0.50000 1.00000
  Cl15 Cl 0.25000 0.37500 0.62500 1.00000
  Cl16 Cl 0.25000 0.87500 0.12500 1.00000
  Cl17 Cl 0.00000 0.50000 0.50000 1.00000
  Cl18 Cl 0.87500 0.25000 0.62500 1.00000
  Cl19 Cl 0.62500 0.75000 0.87500 1.00000
  Cl20 Cl 0.87500 0.62500 0.75000 1.00000
  In1 In 0.72562 0.15197 0.06250 1.00000
  In2 In 0.33688 0.56250 0.41052 1.00000
  In3 In 0.93750 0.34803 0.27438 1.00000
  In4 In 0.56250 0.22562 0.15197 1.00000
  In5 In 0.57365 0.72562 0.66312 1.00000
  In6 In 0.93750 0.58948 0.16312 1.00000
  In7 In 0.33688 0.77438 0.42635 1.00000
  In8 In 0.08948 0.92635 0.15197 1.00000
  In9 In 0.58948 0.93750 0.66312 1.00000
  In10 In 0.72562 0.57365 0.16312 1.00000
  In11 In 0.77438 0.43750 0.34803 1.00000
  In12 In 0.83688 0.91052 0.06250 1.00000
  In13 In 0.15197 0.72562 0.56250 1.00000
  In14 In 0.34803 0.41052 0.07365 1.00000
  In15 In 0.07365 0.91052 0.34803 1.00000
  In16 In 0.42635 0.15197 0.58948 1.00000
  In17 In 0.07365 0.16312 0.22562 1.00000
  In18 In 0.43750 0.66312 0.08948 1.00000
  In19 In 0.83688 0.92635 0.27438 1.00000
  In20 In 0.15197 0.42635 0.08948 1.00000
  In21 In 0.34803 0.93750 0.77438 1.00000
  In22 In 0.58948 0.65197 0.42635 1.00000
  In23 In 0.91052 0.83688 0.56250 1.00000
  In24 In 0.77438 0.33688 0.92635 1.00000
  In25 In 0.41052 0.34803 0.57365 1.00000
  In26 In 0.08948 0.16312 0.43750 1.00000
  In27 In 0.22562 0.66312 0.07365 1.00000
  In28 In 0.16312 0.07365 0.72562 1.00000
  In29 In 0.65197 0.06250 0.22562 1.00000
  In30 In 0.84803 0.57365 0.91052 1.00000
  In31 In 0.56250 0.33688 0.91052 1.00000
  In32 In 0.57365 0.84803 0.41052 1.00000
  In33 In 0.92635 0.83688 0.77438 1.00000
  In34 In 0.92635 0.08948 0.65197 1.00000
  In35 In 0.84803 0.27438 0.43750 1.00000
  In36 In 0.16312 0.08948 0.93750 1.00000
  In37 In 0.65197 0.58948 0.92635 1.00000
  In38 In 0.41052 0.06250 0.33688 1.00000
  In39 In 0.27438 0.42635 0.83688 1.00000
  In40 In 0.22562 0.56250 0.65197 1.00000
  In41 In 0.91052 0.07365 0.84803 1.00000
  In42 In 0.66312 0.22562 0.57365 1.00000
  In43 In 0.43750 0.77438 0.84803 1.00000
  In44 In 0.06250 0.41052 0.83688 1.00000
  In45 In 0.42635 0.27438 0.33688 1.00000
  In46 In 0.06250 0.65197 0.72562 1.00000
  In47 In 0.66312 0.43750 0.58948 1.00000
  In48 In 0.27438 0.84803 0.93750 1.00000
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