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H2C

Alexandria ALEX

Alex-ID: agm070953595 · Space group: P1 (#1)

Basic Information

Formula
H2C
Alex-ID
agm070953595
Elements
2
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
85.69
ų
Cell a
8.4036
Å
Cell b
2.6338
Å
Cell c
4.3440
Å
α angle
105.05
°
β angle
112.59
°
γ angle
85.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H2C
H
6.00 · 66.7%
C
3.00 · 33.3%

Energy & Stability

Energy above hull
0.2069
eV/atom
Formation energy
-0.1062
eV/atom
Corrected total energy
-48.0658
eV
Raw total energy
-48.0658
eV

Electronic Structure

Indirect band gap
0.5457
eV
Direct band gap
0.5467
eV
DOS at Fermi level
-0.0353
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_6551_spg12

Decomposition

H4C C

Computed at

2024-08-13 16:24:16.230638

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: agm070953595).

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 agm070953595
data_agm070953595
_cell_length_a     8.40355
_cell_length_b     2.63376
_cell_length_c     4.34403
_cell_angle_alpha  105.05282
_cell_angle_beta   112.58632
_cell_angle_gamma  85.83776
_cell_volume       85.68630
_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 0.77450 0.33570 0.23198 1.00000
  H2 H 0.55672 0.38269 0.22445 1.00000
  H3 H 0.62347 0.72553 0.99539 1.00000
  H4 H 0.70782 0.90546 0.46110 1.00000
  H5 H 0.03833 0.39446 0.88134 1.00000
  H6 H 0.29762 0.13773 0.54809 1.00000
  C1 C 0.13931 0.48100 0.14121 1.00000
  C2 C 0.66559 0.58656 0.22823 1.00000
  C3 C 0.19666 0.05087 0.28820 1.00000
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