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H2C3

Alexandria ALEX

Alex-ID: agm005285262 · Space group: C2/c (#15)

Basic Information

Formula
H2C3
Alex-ID
agm005285262
Elements
2
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
227.05
ų
Cell a
7.4631
Å
Cell b
7.4631
Å
Cell c
4.4757
Å
α angle
78.75
°
β angle
78.75
°
γ angle
105.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H2C3
H
8.00 · 40.0%
C
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1369
eV/atom
Formation energy
-0.0510
eV/atom
Corrected total energy
-137.6243
eV
Raw total energy
-137.6243
eV

Electronic Structure

Indirect band gap
2.3526
eV
Direct band gap
2.4333
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_589_spg15

Decomposition

H4C C

Computed at

2023-05-08 01:18:57.723817

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: agm005285262).

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 agm005285262
data_agm005285262
_cell_length_a     7.46311
_cell_length_b     7.46311
_cell_length_c     4.47568
_cell_angle_alpha  78.75368
_cell_angle_beta   78.75368
_cell_angle_gamma  105.75457
_cell_volume       227.04997
_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 0.70073 0.54538 0.77929 1.00000
  H2 H 0.45462 0.29927 0.72071 1.00000
  H3 H 0.29927 0.45462 0.22071 1.00000
  H4 H 0.54538 0.70073 0.27929 1.00000
  H5 H 0.98362 0.82771 0.49593 1.00000
  H6 H 0.17229 0.01638 0.00407 1.00000
  H7 H 0.01638 0.17229 0.50407 1.00000
  H8 H 0.82771 0.98362 0.99593 1.00000
  C1 C 0.83510 0.33537 0.66479 1.00000
  C2 C 0.66463 0.16490 0.83521 1.00000
  C3 C 0.16490 0.66463 0.33521 1.00000
  C4 C 0.33537 0.83510 0.16479 1.00000
  C5 C 0.83053 0.52389 0.65263 1.00000
  C6 C 0.47611 0.16947 0.84737 1.00000
  C7 C 0.16947 0.47611 0.34737 1.00000
  C8 C 0.52389 0.83053 0.15263 1.00000
  C9 C 0.99130 0.68420 0.49201 1.00000
  C10 C 0.31580 0.00870 0.00799 1.00000
  C11 C 0.00870 0.31580 0.50799 1.00000
  C12 C 0.68420 0.99130 0.99201 1.00000
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