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In5C4

Alexandria ALEX

Alex-ID: agm005501271 · Space group: I4/mmm (#139)

Basic Information

Formula
In5C4
Alex-ID
agm005501271
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
193.30
ų
Cell a
6.3400
Å
Cell b
6.3400
Å
Cell c
6.3400
Å
α angle
105.64
°
β angle
105.64
°
γ angle
117.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In5C4
In
5.00 · 55.6%
C
4.00 · 44.4%

Energy & Stability

Energy above hull
1.0542
eV/atom
Formation energy
1.0542
eV/atom
Corrected total energy
-41.2556
eV
Raw total energy
-41.2556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9540
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_49_spg139

Decomposition

C In

Computed at

2023-03-19 12:11:48.671619

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: agm005501271).

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 agm005501271
data_agm005501271
_cell_length_a     6.33998
_cell_length_b     6.33998
_cell_length_c     6.33998
_cell_angle_alpha  105.64280
_cell_angle_beta   105.64280
_cell_angle_gamma  117.43367
_cell_volume       193.29591
_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 0.00000 0.00000 1.00000
  In2 In 0.28795 0.71205 0.00000 1.00000
  In3 In 0.71205 0.28795 0.00000 1.00000
  In4 In 0.28795 0.28795 0.57590 1.00000
  In5 In 0.71205 0.71205 0.42410 1.00000
  C1 C 0.00000 0.58415 0.58415 1.00000
  C2 C 0.00000 0.41585 0.41585 1.00000
  C3 C 0.41585 0.00000 0.41585 1.00000
  C4 C 0.58415 0.00000 0.58415 1.00000
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