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H(CO)2

Alexandria ALEX

Alex-ID: agm005508378 · Space group: Cm (#8)

Basic Information

Formula
H(CO)2
Alex-ID
agm005508378
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
113.23
ų
Cell a
5.2814
Å
Cell b
5.2814
Å
Cell c
6.1858
Å
α angle
54.15
°
β angle
54.15
°
γ angle
68.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H(CO)2
H
2.00 · 20.0%
C
4.00 · 40.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2836
eV/atom
Formation energy
-0.9273
eV/atom
Corrected total energy
-72.4813
eV
Raw total energy
-69.6721
eV

Electronic Structure

Indirect band gap
3.0358
eV
Direct band gap
3.0735
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1116_spg8

Decomposition

CO2 C H2O

Computed at

2023-03-20 06:28:10.116150

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: agm005508378).

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 agm005508378
data_agm005508378
_cell_length_a     5.28139
_cell_length_b     5.28139
_cell_length_c     6.18583
_cell_angle_alpha  54.14574
_cell_angle_beta   54.14574
_cell_angle_gamma  68.12303
_cell_volume       113.23265
_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 0.51717 0.51717 0.45761 1.00000
  H2 H 0.02617 0.02617 0.49321 1.00000
  C1 C 0.66143 0.66143 0.78043 1.00000
  C2 C 0.55621 0.55621 0.09764 1.00000
  C3 C 0.44314 0.44314 0.89551 1.00000
  C4 C 0.34642 0.34642 0.20893 1.00000
  O1 O 0.85066 0.85066 0.52082 1.00000
  O2 O 0.36959 0.36959 0.78104 1.00000
  O3 O 0.63457 0.63457 0.21225 1.00000
  O4 O 0.15455 0.15455 0.48175 1.00000
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