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HEAS Data Platform · Materials Science Database

C7I5

Alexandria ALEX

Alex-ID: agm005509318 · Space group: I4mm (#107)

Basic Information

Formula
C7I5
Alex-ID
agm005509318
Elements
2
Sites
12
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
397.95
ų
Cell a
8.0314
Å
Cell b
8.0315
Å
Cell c
8.0314
Å
α angle
111.03
°
β angle
111.03
°
γ angle
106.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
C7I5
I
5.00 · 41.7%
C
7.00 · 58.3%

Energy & Stability

Energy above hull
1.4283
eV/atom
Formation energy
1.4283
eV/atom
Corrected total energy
-55.1782
eV
Raw total energy
-55.1781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9125
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B7_150_spg107

Decomposition

I C

Computed at

2023-03-29 04:48:41

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: agm005509318).

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 agm005509318
data_agm005509318
_cell_length_a     8.03137
_cell_length_b     8.03152
_cell_length_c     8.03137
_cell_angle_alpha  111.02712
_cell_angle_beta   111.02600
_cell_angle_gamma  106.40282
_cell_volume       397.95078
_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
  I1 I 0.23941 0.23943 0.00002 1.00000
  I2 I 0.75149 0.35315 0.00009 1.00000
  I3 I 0.35312 0.75154 0.00008 1.00000
  I4 I 0.75147 0.75154 0.39843 1.00000
  I5 I 0.35307 0.35315 0.60166 1.00000
  C1 C 0.46661 0.46663 0.00002 1.00000
  C2 C 0.54530 0.04527 0.49997 1.00000
  C3 C 0.04530 0.54522 0.49992 1.00000
  C4 C 0.54857 0.90517 0.35660 1.00000
  C5 C 0.54855 0.19186 0.64331 1.00000
  C6 C 0.19192 0.54851 0.64331 1.00000
  C7 C 0.90520 0.54851 0.35660 1.00000
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