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H2C

Alexandria ALEX

Alex-ID: agm070956473 · Space group: P1 (#1)

Basic Information

Formula
H2C
Alex-ID
agm070956473
Elements
2
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
151.59
ų
Cell a
2.7738
Å
Cell b
5.3416
Å
Cell c
10.4712
Å
α angle
78.76
°
β angle
85.12
°
γ angle
87.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H2C
H
12.00 · 66.7%
C
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1594
eV/atom
Formation energy
-0.1537
eV/atom
Corrected total energy
-96.9872
eV
Raw total energy
-96.9872
eV

Electronic Structure

Indirect band gap
4.5394
eV
Direct band gap
4.5473
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_8420_spg1

Decomposition

H4C C

Computed at

2024-08-07 20:01:28.886887

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: agm070956473).

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 agm070956473
data_agm070956473
_cell_length_a     2.77385
_cell_length_b     5.34162
_cell_length_c     10.47118
_cell_angle_alpha  78.76382
_cell_angle_beta   85.11949
_cell_angle_gamma  87.93048
_cell_volume       151.59415
_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 0.29123 0.64269 0.03599 1.00000
  H2 H 0.73372 0.92875 0.15547 1.00000
  H3 H 0.37365 0.43430 0.80750 1.00000
  H4 H 0.26291 0.40202 0.17719 1.00000
  H5 H 0.02895 0.21683 0.42753 1.00000
  H6 H 0.00075 0.90015 0.52664 1.00000
  H7 H 0.38237 0.11706 0.90596 1.00000
  H8 H 0.85593 0.28319 0.87719 1.00000
  H9 H 0.50694 0.05089 0.45671 1.00000
  H10 H 0.71177 0.41331 0.59643 1.00000
  H11 H 0.70494 0.68810 0.29673 1.00000
  H12 H 0.20087 0.92206 0.73674 1.00000
  C1 C 0.72638 0.20286 0.62626 1.00000
  C2 C 0.81698 0.08680 0.50329 1.00000
  C3 C 0.20531 0.13256 0.70719 1.00000
  C4 C 0.73715 0.71972 0.18909 1.00000
  C5 C 0.20084 0.24766 0.83045 1.00000
  C6 C 0.25925 0.61106 0.14363 1.00000
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