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HEAS Data Platform · Materials Science Database

H12CN10O3

Alexandria ALEX

Alex-ID: agm005285011 · Space group: P2_12_12_1 (#19)

Alexandria Database API

Basic Information

Formula
H12CN10O3
Alex-ID
agm005285011
Elements
4
Sites
104
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
908.46
ų
Cell a
3.7635
Å
Cell b
12.8317
Å
Cell c
18.8119
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H12CN10O3
H
48.00 · 46.2%
C
4.00 · 3.8%
N
40.00 · 38.5%
O
12.00 · 11.5%

Energy & Stability

Energy above hull
0.2126
eV/atom
Formation energy
-0.4698
eV/atom
Corrected total energy
-618.8565
eV
Raw total energy
-610.4289
eV

Electronic Structure

Indirect band gap
3.0157
eV
Direct band gap
3.2790
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C10D12_4_spg19

Decomposition

H5NO H6C(NO)2 H3N N2

Computed at

2023-06-10 11:21:01.642239

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: agm005285011).

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 agm005285011
data_agm005285011
_cell_length_a     3.76348
_cell_length_b     12.83167
_cell_length_c     18.81194
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       908.46083
_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 0.64876 0.43351 0.02446 1.00000
  H2 H 0.85124 0.56649 0.52446 1.00000
  H3 H 0.35124 0.93351 0.47554 1.00000
  H4 H 0.14876 0.06649 0.97554 1.00000
  H5 H 0.09453 0.27427 0.51192 1.00000
  H6 H 0.40547 0.72573 0.01192 1.00000
  H7 H 0.90547 0.77427 0.98808 1.00000
  H8 H 0.59453 0.22573 0.48808 1.00000
  H9 H 0.68119 0.08564 0.05617 1.00000
  H10 H 0.81881 0.91436 0.55617 1.00000
  H11 H 0.31881 0.58564 0.44383 1.00000
  H12 H 0.18119 0.41436 0.94383 1.00000
  H13 H 0.29518 0.16344 0.44506 1.00000
  H14 H 0.20482 0.83656 0.94506 1.00000
  H15 H 0.70482 0.66344 0.05494 1.00000
  H16 H 0.79518 0.33656 0.55494 1.00000
  H17 H 0.39883 0.43754 0.26093 1.00000
  H18 H 0.10117 0.56246 0.76093 1.00000
  H19 H 0.60117 0.93754 0.23907 1.00000
  H20 H 0.89883 0.06246 0.73907 1.00000
  H21 H 0.37785 0.31106 0.29148 1.00000
  H22 H 0.12215 0.68894 0.79148 1.00000
  H23 H 0.62215 0.81106 0.20852 1.00000
  H24 H 0.87785 0.18894 0.70852 1.00000
  H25 H 0.30997 0.46622 0.47603 1.00000
  H26 H 0.19003 0.53378 0.97603 1.00000
  H27 H 0.69003 0.96622 0.02397 1.00000
  H28 H 0.80997 0.03378 0.52397 1.00000
  H29 H 0.28509 0.14199 0.61812 1.00000
  H30 H 0.21491 0.85801 0.11812 1.00000
  H31 H 0.71491 0.64199 0.88188 1.00000
  H32 H 0.78509 0.35801 0.38188 1.00000
  H33 H 0.25783 0.14354 0.74519 1.00000
  H34 H 0.24217 0.85646 0.24519 1.00000
  H35 H 0.74217 0.64354 0.75481 1.00000
  H36 H 0.75783 0.35646 0.25481 1.00000
  H37 H 0.32750 0.47080 0.08715 1.00000
  H38 H 0.17250 0.52920 0.58715 1.00000
  H39 H 0.67250 0.97080 0.41285 1.00000
  H40 H 0.82750 0.02920 0.91285 1.00000
  H41 H 0.32327 0.34752 0.05462 1.00000
  H42 H 0.17673 0.65248 0.55462 1.00000
  H43 H 0.67673 0.84752 0.44538 1.00000
  H44 H 0.82327 0.15248 0.94538 1.00000
  H45 H 0.29145 0.02037 0.64871 1.00000
  H46 H 0.20855 0.97963 0.14871 1.00000
  H47 H 0.70855 0.52037 0.85129 1.00000
  H48 H 0.79145 0.47963 0.35129 1.00000
  C1 C 0.01503 0.63033 0.25225 1.00000
  C2 C 0.48497 0.36967 0.75225 1.00000
  C3 C 0.98497 0.13033 0.24775 1.00000
  C4 C 0.51503 0.86967 0.74775 1.00000
  N1 N 0.04429 0.14494 0.36061 1.00000
  N2 N 0.45571 0.85506 0.86061 1.00000
  N3 N 0.95571 0.64494 0.13939 1.00000
  N4 N 0.54429 0.35506 0.63939 1.00000
  N5 N 0.07222 0.22437 0.14454 1.00000
  N6 N 0.42778 0.77563 0.64454 1.00000
  N7 N 0.92778 0.72437 0.35546 1.00000
  N8 N 0.57222 0.27563 0.85546 1.00000
  N9 N 0.04437 0.12248 0.71311 1.00000
  N10 N 0.45563 0.87752 0.21311 1.00000
  N11 N 0.95563 0.62248 0.78689 1.00000
  N12 N 0.54437 0.37752 0.28689 1.00000
  N13 N 0.99475 0.63434 0.32551 1.00000
  N14 N 0.50525 0.36566 0.82551 1.00000
  N15 N 0.00525 0.13434 0.17449 1.00000
  N16 N 0.49475 0.86566 0.67449 1.00000
  N17 N 0.38344 0.42513 0.04167 1.00000
  N18 N 0.11656 0.57487 0.54167 1.00000
  N19 N 0.61656 0.92513 0.45833 1.00000
  N20 N 0.88344 0.07487 0.95833 1.00000
  N21 N 0.11344 0.19446 0.29900 1.00000
  N22 N 0.38656 0.80554 0.79900 1.00000
  N23 N 0.88656 0.69446 0.20100 1.00000
  N24 N 0.61344 0.30554 0.70100 1.00000
  N25 N 0.13607 0.08593 0.64289 1.00000
  N26 N 0.36393 0.91407 0.14289 1.00000
  N27 N 0.86393 0.58593 0.85711 1.00000
  N28 N 0.63607 0.41407 0.35711 1.00000
  N29 N 0.15936 0.54396 0.22264 1.00000
  N30 N 0.34064 0.45604 0.72264 1.00000
  N31 N 0.84064 0.04396 0.27736 1.00000
  N32 N 0.65936 0.95604 0.77736 1.00000
  N33 N 0.62887 0.04215 0.01158 1.00000
  N34 N 0.87113 0.95785 0.51158 1.00000
  N35 N 0.37113 0.54215 0.48842 1.00000
  N36 N 0.12887 0.45785 0.98842 1.00000
  N37 N 0.11878 0.55609 0.15248 1.00000
  N38 N 0.38122 0.44391 0.65248 1.00000
  N39 N 0.88122 0.05609 0.34752 1.00000
  N40 N 0.61878 0.94391 0.84752 1.00000
  O1 O 0.40064 0.17334 0.49318 1.00000
  O2 O 0.09936 0.82666 0.99318 1.00000
  O3 O 0.59936 0.67334 0.00682 1.00000
  O4 O 0.90064 0.32666 0.50682 1.00000
  O5 O 0.08987 0.31088 0.17782 1.00000
  O6 O 0.41013 0.68912 0.67782 1.00000
  O7 O 0.91013 0.81088 0.32218 1.00000
  O8 O 0.58987 0.18912 0.82218 1.00000
  O9 O 0.11850 0.22367 0.07697 1.00000
  O10 O 0.38150 0.77633 0.57697 1.00000
  O11 O 0.88150 0.72367 0.42303 1.00000
  O12 O 0.61850 0.27633 0.92303 1.00000
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