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HEAS Data Platform · Materials Science Database

In12Ge3Se5

Alexandria ALEX

Alex-ID: agm001817587 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
In12Ge3Se5
Alex-ID
agm001817587
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
2,508.78
ų
Cell a
14.8261
Å
Cell b
14.8261
Å
Cell c
14.8261
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In12Ge3Se5
Ge
12.00 · 15.0%
Se
20.00 · 25.0%
In
48.00 · 60.0%

Energy & Stability

Energy above hull
0.2164
eV/atom
Formation energy
-0.0348
eV/atom
Corrected total energy
-260.9511
eV
Raw total energy
-260.9511
eV

Electronic Structure

Indirect band gap
0.0056
eV
Direct band gap
0.0158
eV
DOS at Fermi level
41.2832
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

In Ge InSe

Computed at

2021-07-23 19:10:15.438122

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: agm001817587).

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 agm001817587
data_agm001817587
_cell_length_a     14.82615
_cell_length_b     14.82615
_cell_length_c     14.82615
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2508.78291
_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
  Ge1 Ge 0.75000 0.37500 0.12500 1.00000
  Ge2 Ge 0.87500 0.75000 0.12500 1.00000
  Ge3 Ge 0.37500 0.75000 0.62500 1.00000
  Ge4 Ge 0.25000 0.12500 0.37500 1.00000
  Ge5 Ge 0.87500 0.12500 0.25000 1.00000
  Ge6 Ge 0.37500 0.62500 0.25000 1.00000
  Ge7 Ge 0.62500 0.37500 0.75000 1.00000
  Ge8 Ge 0.12500 0.87500 0.75000 1.00000
  Ge9 Ge 0.75000 0.87500 0.62500 1.00000
  Ge10 Ge 0.62500 0.25000 0.37500 1.00000
  Ge11 Ge 0.12500 0.25000 0.87500 1.00000
  Ge12 Ge 0.25000 0.62500 0.87500 1.00000
  Se1 Se 0.12500 0.37500 0.25000 1.00000
  Se2 Se 0.00000 0.50000 0.00000 1.00000
  Se3 Se 0.00000 0.00000 0.00000 1.00000
  Se4 Se 0.37500 0.25000 0.12500 1.00000
  Se5 Se 0.50000 0.00000 0.50000 1.00000
  Se6 Se 0.50000 0.50000 0.00000 1.00000
  Se7 Se 0.12500 0.75000 0.37500 1.00000
  Se8 Se 0.75000 0.12500 0.87500 1.00000
  Se9 Se 0.75000 0.62500 0.37500 1.00000
  Se10 Se 0.37500 0.12500 0.75000 1.00000
  Se11 Se 0.62500 0.87500 0.25000 1.00000
  Se12 Se 0.50000 0.50000 0.50000 1.00000
  Se13 Se 0.50000 0.00000 0.00000 1.00000
  Se14 Se 0.00000 0.00000 0.50000 1.00000
  Se15 Se 0.25000 0.37500 0.62500 1.00000
  Se16 Se 0.25000 0.87500 0.12500 1.00000
  Se17 Se 0.00000 0.50000 0.50000 1.00000
  Se18 Se 0.87500 0.25000 0.62500 1.00000
  Se19 Se 0.62500 0.75000 0.87500 1.00000
  Se20 Se 0.87500 0.62500 0.75000 1.00000
  In1 In 0.73016 0.14218 0.06099 1.00000
  In2 In 0.33082 0.56099 0.41881 1.00000
  In3 In 0.93901 0.35782 0.26984 1.00000
  In4 In 0.56099 0.23016 0.14218 1.00000
  In5 In 0.58798 0.73016 0.66918 1.00000
  In6 In 0.93901 0.58119 0.16918 1.00000
  In7 In 0.33082 0.76984 0.41202 1.00000
  In8 In 0.08119 0.91202 0.14218 1.00000
  In9 In 0.58119 0.93901 0.66918 1.00000
  In10 In 0.73016 0.58798 0.16918 1.00000
  In11 In 0.76984 0.43901 0.35782 1.00000
  In12 In 0.83082 0.91881 0.06099 1.00000
  In13 In 0.14218 0.73016 0.56099 1.00000
  In14 In 0.35782 0.41881 0.08798 1.00000
  In15 In 0.08798 0.91881 0.35782 1.00000
  In16 In 0.41202 0.14218 0.58119 1.00000
  In17 In 0.08798 0.16918 0.23016 1.00000
  In18 In 0.43901 0.66918 0.08119 1.00000
  In19 In 0.83082 0.91202 0.26984 1.00000
  In20 In 0.14218 0.41202 0.08119 1.00000
  In21 In 0.35782 0.93901 0.76984 1.00000
  In22 In 0.58119 0.64218 0.41202 1.00000
  In23 In 0.91881 0.83082 0.56099 1.00000
  In24 In 0.76984 0.33082 0.91202 1.00000
  In25 In 0.41881 0.35782 0.58798 1.00000
  In26 In 0.08119 0.16918 0.43901 1.00000
  In27 In 0.23016 0.66918 0.08798 1.00000
  In28 In 0.16918 0.08798 0.73016 1.00000
  In29 In 0.64218 0.06099 0.23016 1.00000
  In30 In 0.85782 0.58798 0.91881 1.00000
  In31 In 0.56099 0.33082 0.91881 1.00000
  In32 In 0.58798 0.85782 0.41881 1.00000
  In33 In 0.91202 0.83082 0.76984 1.00000
  In34 In 0.91202 0.08119 0.64218 1.00000
  In35 In 0.85782 0.26984 0.43901 1.00000
  In36 In 0.16918 0.08119 0.93901 1.00000
  In37 In 0.64218 0.58119 0.91202 1.00000
  In38 In 0.41881 0.06099 0.33082 1.00000
  In39 In 0.26984 0.41202 0.83082 1.00000
  In40 In 0.23016 0.56099 0.64218 1.00000
  In41 In 0.91881 0.08798 0.85782 1.00000
  In42 In 0.66918 0.23016 0.58798 1.00000
  In43 In 0.43901 0.76984 0.85782 1.00000
  In44 In 0.06099 0.41881 0.83082 1.00000
  In45 In 0.41202 0.26984 0.33082 1.00000
  In46 In 0.06099 0.64218 0.73016 1.00000
  In47 In 0.66918 0.43901 0.58119 1.00000
  In48 In 0.26984 0.85782 0.93901 1.00000
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