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HEAS Data Platform · Materials Science Database

H9C2N11O2

Alexandria ALEX

Alex-ID: agm005259768 · Space group: P2_12_12_1 (#19)

Alexandria Database API

Basic Information

Formula
H9C2N11O2
Alex-ID
agm005259768
Elements
4
Sites
96
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
993.23
ų
Cell a
4.7579
Å
Cell b
9.5945
Å
Cell c
21.7577
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H9C2N11O2
H
36.00 · 37.5%
C
8.00 · 8.3%
N
44.00 · 45.8%
O
8.00 · 8.3%

Energy & Stability

Energy above hull
0.2866
eV/atom
Formation energy
-0.2711
eV/atom
Corrected total energy
-606.0214
eV
Raw total energy
-600.4031
eV

Electronic Structure

Indirect band gap
2.0982
eV
Direct band gap
2.0982
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C9D11_0_spg19

Decomposition

H4CN2O H3N N2

Computed at

2024-10-18 16:09:57

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: agm005259768).

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 agm005259768
data_agm005259768
_cell_length_a     4.75789
_cell_length_b     9.59446
_cell_length_c     21.75769
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       993.22534
_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 0.31231 0.37545 0.54226 1.00000
  H2 H 0.18769 0.62455 0.04226 1.00000
  H3 H 0.68769 0.87545 0.95774 1.00000
  H4 H 0.81231 0.12455 0.45774 1.00000
  H5 H 0.32223 0.04111 0.25391 1.00000
  H6 H 0.17777 0.95889 0.75391 1.00000
  H7 H 0.67777 0.54111 0.24609 1.00000
  H8 H 0.82223 0.45889 0.74609 1.00000
  H9 H 0.37156 0.26325 0.64585 1.00000
  H10 H 0.12844 0.73675 0.14585 1.00000
  H11 H 0.62844 0.76325 0.85415 1.00000
  H12 H 0.87156 0.23675 0.35415 1.00000
  H13 H 0.55360 0.29499 0.15653 1.00000
  H14 H 0.94640 0.70501 0.65653 1.00000
  H15 H 0.44640 0.79499 0.34347 1.00000
  H16 H 0.05360 0.20501 0.84347 1.00000
  H17 H 0.91340 0.73546 0.04364 1.00000
  H18 H 0.58660 0.26454 0.54364 1.00000
  H19 H 0.08660 0.23546 0.45636 1.00000
  H20 H 0.41340 0.76454 0.95636 1.00000
  H21 H 0.28284 0.97543 0.41678 1.00000
  H22 H 0.21716 0.02457 0.91678 1.00000
  H23 H 0.71716 0.47543 0.08322 1.00000
  H24 H 0.78284 0.52457 0.58322 1.00000
  H25 H 0.19848 0.29072 0.24208 1.00000
  H26 H 0.30152 0.70928 0.74208 1.00000
  H27 H 0.80152 0.79072 0.25792 1.00000
  H28 H 0.69848 0.20928 0.75792 1.00000
  H29 H 0.30387 0.40905 0.13940 1.00000
  H30 H 0.19613 0.59095 0.63940 1.00000
  H31 H 0.69613 0.90905 0.36060 1.00000
  H32 H 0.80387 0.09095 0.86060 1.00000
  H33 H 0.05730 0.68450 0.28316 1.00000
  H34 H 0.44270 0.31550 0.78316 1.00000
  H35 H 0.94270 0.18450 0.21684 1.00000
  H36 H 0.55730 0.81550 0.71684 1.00000
  C1 C 0.25955 0.53054 0.40675 1.00000
  C2 C 0.24045 0.46946 0.90675 1.00000
  C3 C 0.74045 0.03054 0.09325 1.00000
  C4 C 0.75955 0.96946 0.59325 1.00000
  C5 C 0.16518 0.08086 0.34110 1.00000
  C6 C 0.33482 0.91914 0.84110 1.00000
  C7 C 0.83482 0.58086 0.15890 1.00000
  C8 C 0.66518 0.41914 0.65890 1.00000
  N1 N 0.05120 0.10736 0.63297 1.00000
  N2 N 0.44880 0.89264 0.13297 1.00000
  N3 N 0.94880 0.60736 0.86703 1.00000
  N4 N 0.55120 0.39264 0.36703 1.00000
  N5 N 0.67565 0.08831 0.14762 1.00000
  N6 N 0.82435 0.91169 0.64762 1.00000
  N7 N 0.32435 0.58831 0.35238 1.00000
  N8 N 0.17565 0.41169 0.85238 1.00000
  N9 N 0.30862 0.98002 0.37005 1.00000
  N10 N 0.19138 0.01998 0.87005 1.00000
  N11 N 0.69138 0.48002 0.12995 1.00000
  N12 N 0.80862 0.51998 0.62995 1.00000
  N13 N 0.49082 0.99948 0.17183 1.00000
  N14 N 0.00918 0.00052 0.67183 1.00000
  N15 N 0.50918 0.49948 0.32817 1.00000
  N16 N 0.99082 0.50052 0.82817 1.00000
  N17 N 0.49338 0.39754 0.16105 1.00000
  N18 N 0.00662 0.60246 0.66105 1.00000
  N19 N 0.50662 0.89754 0.33895 1.00000
  N20 N 0.99338 0.10246 0.83895 1.00000
  N21 N 0.05295 0.21728 0.25474 1.00000
  N22 N 0.44705 0.78272 0.75474 1.00000
  N23 N 0.94705 0.71728 0.24526 1.00000
  N24 N 0.55295 0.28272 0.74526 1.00000
  N25 N 0.06635 0.59261 0.44979 1.00000
  N26 N 0.43365 0.40739 0.94979 1.00000
  N27 N 0.93365 0.09261 0.05021 1.00000
  N28 N 0.56635 0.90739 0.55021 1.00000
  N29 N 0.19201 0.10239 0.28069 1.00000
  N30 N 0.30799 0.89761 0.78069 1.00000
  N31 N 0.80799 0.60239 0.21931 1.00000
  N32 N 0.69201 0.39761 0.71931 1.00000
  N33 N 0.39413 0.41025 0.41726 1.00000
  N34 N 0.10587 0.58975 0.91726 1.00000
  N35 N 0.60587 0.91025 0.08274 1.00000
  N36 N 0.89413 0.08975 0.58274 1.00000
  N37 N 0.99672 0.64578 0.06142 1.00000
  N38 N 0.50328 0.35422 0.56142 1.00000
  N39 N 0.00328 0.14578 0.43858 1.00000
  N40 N 0.49672 0.85422 0.93858 1.00000
  N41 N 0.01640 0.65751 0.12544 1.00000
  N42 N 0.48360 0.34249 0.62544 1.00000
  N43 N 0.98360 0.15751 0.37456 1.00000
  N44 N 0.51640 0.84249 0.87456 1.00000
  O1 O 0.97136 0.03062 0.00056 1.00000
  O2 O 0.52864 0.96938 0.50056 1.00000
  O3 O 0.02864 0.53062 0.49944 1.00000
  O4 O 0.47136 0.46938 0.99944 1.00000
  O5 O 0.05056 0.20320 0.06501 1.00000
  O6 O 0.44944 0.79680 0.56501 1.00000
  O7 O 0.94944 0.70320 0.43499 1.00000
  O8 O 0.55056 0.29680 0.93499 1.00000
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