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H2C

Alexandria ALEX

Alex-ID: agm070975086 · Space group: P1 (#1)

Basic Information

Formula
H2C
Alex-ID
agm070975086
Elements
2
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
101.48
ų
Cell a
5.5440
Å
Cell b
4.6883
Å
Cell c
4.5888
Å
α angle
109.21
°
β angle
115.46
°
γ angle
85.03
°

Composition

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

Energy & Stability

Energy above hull
0.4544
eV/atom
Formation energy
0.1413
eV/atom
Corrected total energy
-45.8380
eV
Raw total energy
-45.8380
eV

Electronic Structure

Indirect band gap
1.2920
eV
Direct band gap
1.3550
eV
DOS at Fermi level
-0.0006
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2_8424_spg1

Decomposition

H4C C

Computed at

2024-08-07 19:25:36.587639

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: agm070975086).

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 agm070975086
data_agm070975086
_cell_length_a     5.54403
_cell_length_b     4.68834
_cell_length_c     4.58884
_cell_angle_alpha  109.20539
_cell_angle_beta   115.46355
_cell_angle_gamma  85.02935
_cell_volume       101.48456
_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 0.30654 0.85490 0.38950 1.00000
  H2 H 0.62827 0.07713 0.54379 1.00000
  H3 H 0.98273 0.34512 0.30017 1.00000
  H4 H 0.01214 0.69573 0.66248 1.00000
  H5 H 0.47608 0.39326 0.11695 1.00000
  H6 H 0.58903 0.62833 0.96901 1.00000
  C1 C 0.50613 0.86412 0.40028 1.00000
  C2 C 0.89149 0.54252 0.40788 1.00000
  C3 C 0.60758 0.59890 0.20992 1.00000
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