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In3C2

Alexandria ALEX

Alex-ID: agm005505500 · Space group: Fdd2 (#43)

Basic Information

Formula
In3C2
Alex-ID
agm005505500
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
208.65
ų
Cell a
9.0210
Å
Cell b
7.5925
Å
Cell c
6.1415
Å
α angle
81.37
°
β angle
56.32
°
γ angle
42.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3C2
In
6.00 · 60.0%
C
4.00 · 40.0%

Energy & Stability

Energy above hull
1.1073
eV/atom
Formation energy
1.1073
eV/atom
Corrected total energy
-42.4406
eV
Raw total energy
-42.4406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0836
eV
DOS at Fermi level
5.1165
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_538_spg43

Decomposition

C In

Computed at

2023-03-19 17:09:09.836486

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: agm005505500).

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 agm005505500
data_agm005505500
_cell_length_a     9.02096
_cell_length_b     7.59253
_cell_length_c     6.14152
_cell_angle_alpha  81.37420
_cell_angle_beta   56.31860
_cell_angle_gamma  42.30720
_cell_volume       208.65313
_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 0.40432 0.20106 0.76236 1.00000
  In2 In 0.63226 0.76236 0.20106 1.00000
  In3 In 0.04894 0.84568 0.61774 1.00000
  In4 In 0.48764 0.61774 0.84568 1.00000
  In5 In 0.80492 0.19508 0.19508 1.00000
  In6 In 0.05492 0.44508 0.44508 1.00000
  C1 C 0.47851 0.62575 0.21575 1.00000
  C2 C 0.67999 0.21575 0.62575 1.00000
  C3 C 0.62425 0.77149 0.57001 1.00000
  C4 C 0.03425 0.57001 0.77149 1.00000
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