Navigation

HEAS Data Platform · Materials Science Database

H2C

Alexandria ALEX

Alex-ID: agm071008334 · Space group: Im-3m (#229)

Basic Information

Formula
H2C
Alex-ID
agm071008334
Elements
2
Sites
12
Space group
Im-3m (#229)
Crystal system
cubic
Volume
318.77
ų
Cell a
7.4536
Å
Cell b
7.4536
Å
Cell c
7.4536
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H2C
H
8.00 · 66.7%
C
4.00 · 33.3%

Energy & Stability

Energy above hull
1.5841
eV/atom
Formation energy
1.2710
eV/atom
Corrected total energy
-47.5609
eV
Raw total energy
-47.5609
eV

Electronic Structure

Indirect band gap
2.0240
eV
Direct band gap
2.0818
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB2_8390_spg229

Decomposition

H4C C

Computed at

2024-08-07 18:45:15.978252

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: agm071008334).

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 agm071008334
data_agm071008334
_cell_length_a     7.45358
_cell_length_b     7.45358
_cell_length_c     7.45358
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       318.76726
_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 0.64384 0.64384 0.64384 1.00000
  H2 H 0.00000 0.35616 0.00000 1.00000
  H3 H 0.35616 0.00000 0.00000 1.00000
  H4 H 0.00000 0.00000 0.35616 1.00000
  H5 H 0.00000 0.64384 0.00000 1.00000
  H6 H 0.35616 0.35616 0.35616 1.00000
  H7 H 0.64384 0.00000 0.00000 1.00000
  H8 H 0.00000 0.00000 0.64384 1.00000
  C1 C 0.50000 0.50000 0.50000 1.00000
  C2 C 0.00000 0.50000 0.00000 1.00000
  C3 C 0.50000 0.00000 0.00000 1.00000
  C4 C 0.00000 0.00000 0.50000 1.00000
Get direct link