H8C3O2
Alexandria ALEXAlex-ID: agm006228097 · Space group: P2_1/c (#14)
Basic Information
Formula
H8C3O2
Alex-ID
agm006228097
Elements
3
Sites
52
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
504.36
ų
Cell a
8.2163
Å
Cell b
6.4076
Å
Cell c
12.8185
Å
α angle
48.36
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
H8C3O2
H
32.00 · 61.5%
C
12.00 · 23.1%
O
8.00 · 15.4%
Energy & Stability
Energy above hull
0.2257
eV/atom
Formation energy
-0.5569
eV/atom
Corrected total energy
-282.9842
eV
Raw total energy
-277.3659
eV
Electronic Structure
Indirect band gap
5.5035
eV
Direct band gap
5.5035
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0003
μB
Additional Information
Prototype ID
A2B3C8_1001_spg14
Decomposition
H4C C H2O
Computed at
2024-01-30 12:38:47
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: agm006228097).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006228097
data_agm006228097
_cell_length_a 8.21631
_cell_length_b 6.40757
_cell_length_c 12.81853
_cell_angle_alpha 48.36294
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 504.36268
_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 0.43733 0.69219 0.53386 1.00000
H2 H 0.93733 0.30781 0.96614 1.00000
H3 H 0.56267 0.30781 0.46614 1.00000
H4 H 0.06267 0.69219 0.03386 1.00000
H5 H 0.32718 0.01277 0.44185 1.00000
H6 H 0.82718 0.98723 0.05815 1.00000
H7 H 0.67282 0.98723 0.55815 1.00000
H8 H 0.17282 0.01277 0.94185 1.00000
H9 H 0.25765 0.75626 0.43620 1.00000
H10 H 0.75765 0.24374 0.06380 1.00000
H11 H 0.74235 0.24374 0.56380 1.00000
H12 H 0.24235 0.75626 0.93620 1.00000
H13 H 0.40036 0.60041 0.74649 1.00000
H14 H 0.90036 0.39959 0.75351 1.00000
H15 H 0.59964 0.39959 0.25351 1.00000
H16 H 0.09964 0.60041 0.24649 1.00000
H17 H 0.19262 0.53652 0.81061 1.00000
H18 H 0.69262 0.46348 0.68939 1.00000
H19 H 0.80738 0.46348 0.18939 1.00000
H20 H 0.30738 0.53652 0.31061 1.00000
H21 H 0.03593 0.91739 0.73618 1.00000
H22 H 0.53593 0.08261 0.76382 1.00000
H23 H 0.96407 0.08261 0.26382 1.00000
H24 H 0.46407 0.91739 0.23618 1.00000
H25 H 0.05858 0.11634 0.55243 1.00000
H26 H 0.55858 0.88366 0.94757 1.00000
H27 H 0.94142 0.88366 0.44757 1.00000
H28 H 0.44142 0.11634 0.05243 1.00000
H29 H 0.13173 0.25267 0.62916 1.00000
H30 H 0.63173 0.74733 0.87084 1.00000
H31 H 0.86827 0.74733 0.37084 1.00000
H32 H 0.36827 0.25267 0.12916 1.00000
C1 C 0.31494 0.78724 0.50224 1.00000
C2 C 0.81494 0.21276 0.99776 1.00000
C3 C 0.68506 0.21276 0.49776 1.00000
C4 C 0.18506 0.78724 0.00224 1.00000
C5 C 0.27305 0.67352 0.71861 1.00000
C6 C 0.77305 0.32648 0.78139 1.00000
C7 C 0.72695 0.32648 0.28139 1.00000
C8 C 0.22695 0.67352 0.21861 1.00000
C9 C 0.11590 0.06324 0.64511 1.00000
C10 C 0.61590 0.93676 0.85489 1.00000
C11 C 0.88410 0.93676 0.35489 1.00000
C12 C 0.38410 0.06324 0.14511 1.00000
O1 O 0.21151 0.65637 0.62134 1.00000
O2 O 0.71151 0.34363 0.87866 1.00000
O3 O 0.78849 0.34363 0.37866 1.00000
O4 O 0.28849 0.65637 0.12134 1.00000
O5 O 0.27542 0.94619 0.66965 1.00000
O6 O 0.77542 0.05381 0.83035 1.00000
O7 O 0.72458 0.05381 0.33035 1.00000
O8 O 0.22458 0.94619 0.16965 1.00000
