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HC

Alexandria ALEX

Alex-ID: agm004442979 · Space group: I4/m (#87)

Basic Information

Formula
HC
Alex-ID
agm004442979
Elements
2
Sites
16
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
195.11
ų
Cell a
8.8874
Å
Cell b
8.8874
Å
Cell c
2.4702
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HC
H
8.00 · 50.0%
C
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1621
eV/atom
Formation energy
-0.0727
eV/atom
Corrected total energy
-100.8725
eV
Raw total energy
-100.8725
eV

Electronic Structure

Indirect band gap
2.0214
eV
Direct band gap
2.0214
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2346_spg87

Decomposition

H4C C

Computed at

2022-05-30 06:34:41.200300

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: agm004442979).

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 agm004442979
data_agm004442979
_cell_length_a     8.88739
_cell_length_b     8.88739
_cell_length_c     2.47023
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       195.11248
_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
  H1 H 0.58981 0.75151 0.00000 1.00000
  H2 H 0.41019 0.24849 0.00000 1.00000
  H3 H 0.24849 0.58981 0.00000 1.00000
  H4 H 0.75151 0.41019 0.00000 1.00000
  H5 H 0.08981 0.25151 0.50000 1.00000
  H6 H 0.91019 0.74849 0.50000 1.00000
  H7 H 0.74849 0.08981 0.50000 1.00000
  H8 H 0.25151 0.91019 0.50000 1.00000
  C1 C 0.28682 0.24965 0.00000 1.00000
  C2 C 0.71318 0.75035 0.00000 1.00000
  C3 C 0.75035 0.28682 0.00000 1.00000
  C4 C 0.24965 0.71318 0.00000 1.00000
  C5 C 0.78682 0.74965 0.50000 1.00000
  C6 C 0.21318 0.25035 0.50000 1.00000
  C7 C 0.25035 0.78682 0.50000 1.00000
  C8 C 0.74965 0.21318 0.50000 1.00000
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