Navigation

HEAS Data Platform · Materials Science Database

H7C2O

Alexandria ALEX

Alex-ID: agm006194202 · Space group: P1 (#1)

Basic Information

Formula
H7C2O
Alex-ID
agm006194202
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
88.32
ų
Cell a
9.2376
Å
Cell b
7.9518
Å
Cell c
9.9196
Å
α angle
23.20
°
β angle
37.66
°
γ angle
20.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H7C2O
H
7.00 · 70.0%
C
2.00 · 20.0%
O
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2741
eV/atom
Formation energy
-0.3755
eV/atom
Corrected total energy
-49.8387
eV
Raw total energy
-49.1364
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.4411
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_858_spg1

Decomposition

H4C C H2O

Computed at

2023-10-27 06:37:12

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: agm006194202).

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 agm006194202
data_agm006194202
_cell_length_a     9.23755
_cell_length_b     7.95182
_cell_length_c     9.91964
_cell_angle_alpha  23.20373
_cell_angle_beta   37.66475
_cell_angle_gamma  20.67775
_cell_volume       88.31718
_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 0.75931 0.14511 0.66640 1.00000
  H2 H 0.20971 0.70633 0.44313 1.00000
  H3 H 0.55285 0.66725 0.98201 1.00000
  H4 H 0.43605 0.34448 0.87951 1.00000
  H5 H 0.16113 0.21010 0.36006 1.00000
  H6 H 0.09173 0.40049 0.65251 1.00000
  H7 H 0.61148 0.60569 0.59506 1.00000
  C1 C 0.44077 0.09765 0.67782 1.00000
  C2 C 0.49202 0.57583 0.62549 1.00000
  O1 O 0.74496 0.74708 0.61800 1.00000
Get direct link