H12C4INO3
Alexandria ALEXAlex-ID: agm005237882 · Space group: Pnma (#62)
Basic Information
Formula
H12C4INO3
Alex-ID
agm005237882
Elements
5
Sites
84
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
845.01
ų
Cell a
7.1284
Å
Cell b
8.6562
Å
Cell c
13.6944
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
H12C4INO3
H
48.00 · 57.1%
C
16.00 · 19.0%
I
4.00 · 4.8%
N
4.00 · 4.8%
O
12.00 · 14.3%
Energy & Stability
Energy above hull
0.3821
eV/atom
Formation energy
-0.4311
eV/atom
Corrected total energy
-436.8077
eV
Raw total energy
-428.3802
eV
Electronic Structure
Indirect band gap
3.9627
eV
Direct band gap
4.1883
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC3D4E12_10_spg62
Decomposition
H4C H4IN H2O C
Computed at
2023-05-30 07:44:27.341913
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: agm005237882).
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 agm005237882
data_agm005237882
_cell_length_a 7.12842
_cell_length_b 8.65619
_cell_length_c 13.69443
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 845.01403
_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 0.54492 0.52329 0.81147 1.00000
H2 H 0.75000 0.72373 0.21448 1.00000
H3 H 0.12413 0.84574 0.18464 1.00000
H4 H 0.57777 0.57911 0.09325 1.00000
H5 H 0.07728 0.87006 0.40468 1.00000
H6 H 0.87587 0.34574 0.31536 1.00000
H7 H 0.62350 0.87749 0.80841 1.00000
H8 H 0.12350 0.12251 0.19159 1.00000
H9 H 0.25000 0.27627 0.78552 1.00000
H10 H 0.62413 0.15426 0.81536 1.00000
H11 H 0.92223 0.92089 0.59325 1.00000
H12 H 0.07777 0.42089 0.90675 1.00000
H13 H 0.07728 0.62994 0.90468 1.00000
H14 H 0.87650 0.87749 0.80841 1.00000
H15 H 0.04492 0.47671 0.18853 1.00000
H16 H 0.07777 0.07911 0.40675 1.00000
H17 H 0.92223 0.57911 0.09325 1.00000
H18 H 0.42272 0.62994 0.90468 1.00000
H19 H 0.92272 0.12994 0.59532 1.00000
H20 H 0.57728 0.12994 0.59532 1.00000
H21 H 0.25000 0.22373 0.28552 1.00000
H22 H 0.75000 0.26527 0.72493 1.00000
H23 H 0.57728 0.37006 0.09532 1.00000
H24 H 0.37587 0.65426 0.68464 1.00000
H25 H 0.75000 0.23473 0.22493 1.00000
H26 H 0.95508 0.52329 0.81147 1.00000
H27 H 0.75000 0.77627 0.71448 1.00000
H28 H 0.37650 0.12251 0.19159 1.00000
H29 H 0.37650 0.37749 0.69159 1.00000
H30 H 0.45508 0.02329 0.68853 1.00000
H31 H 0.95508 0.97671 0.31147 1.00000
H32 H 0.87650 0.62251 0.30841 1.00000
H33 H 0.54492 0.97671 0.31147 1.00000
H34 H 0.12350 0.37749 0.69159 1.00000
H35 H 0.62350 0.62251 0.30841 1.00000
H36 H 0.37587 0.84574 0.18464 1.00000
H37 H 0.12413 0.65426 0.68464 1.00000
H38 H 0.25000 0.76527 0.77507 1.00000
H39 H 0.57777 0.92089 0.59325 1.00000
H40 H 0.42272 0.87006 0.40468 1.00000
H41 H 0.92272 0.37006 0.09532 1.00000
H42 H 0.42223 0.07911 0.40675 1.00000
H43 H 0.87587 0.15426 0.81536 1.00000
H44 H 0.42223 0.42089 0.90675 1.00000
H45 H 0.25000 0.73473 0.27507 1.00000
H46 H 0.62413 0.34574 0.31536 1.00000
H47 H 0.04492 0.02329 0.68853 1.00000
H48 H 0.45508 0.47671 0.18853 1.00000
C1 C 0.25000 0.65950 0.73068 1.00000
C2 C 0.75000 0.62277 0.26286 1.00000
C3 C 0.25000 0.37723 0.73714 1.00000
C4 C 0.57715 0.02440 0.63969 1.00000
C5 C 0.92285 0.02440 0.63969 1.00000
C6 C 0.25000 0.84050 0.23068 1.00000
C7 C 0.25000 0.12277 0.23714 1.00000
C8 C 0.07715 0.97560 0.36031 1.00000
C9 C 0.92285 0.47560 0.13969 1.00000
C10 C 0.75000 0.87723 0.76286 1.00000
C11 C 0.07715 0.52440 0.86031 1.00000
C12 C 0.75000 0.15950 0.76932 1.00000
C13 C 0.42285 0.97560 0.36031 1.00000
C14 C 0.57715 0.47560 0.13969 1.00000
C15 C 0.75000 0.34050 0.26932 1.00000
C16 C 0.42285 0.52440 0.86031 1.00000
I1 I 0.25000 0.46002 0.46658 1.00000
I2 I 0.75000 0.53998 0.53342 1.00000
I3 I 0.75000 0.96002 0.03342 1.00000
I4 I 0.25000 0.03998 0.96658 1.00000
N1 N 0.25000 0.52187 0.79748 1.00000
N2 N 0.75000 0.47813 0.20252 1.00000
N3 N 0.25000 0.97813 0.29748 1.00000
N4 N 0.75000 0.02187 0.70252 1.00000
O1 O 0.05131 0.17392 0.97893 1.00000
O2 O 0.05131 0.32608 0.47893 1.00000
O3 O 0.25000 0.00154 0.83522 1.00000
O4 O 0.55131 0.67392 0.52107 1.00000
O5 O 0.94869 0.82608 0.02107 1.00000
O6 O 0.55131 0.82608 0.02107 1.00000
O7 O 0.94869 0.67392 0.52107 1.00000
O8 O 0.44869 0.32608 0.47893 1.00000
O9 O 0.75000 0.50154 0.66478 1.00000
O10 O 0.25000 0.49846 0.33522 1.00000
O11 O 0.44869 0.17392 0.97893 1.00000
O12 O 0.75000 0.99846 0.16478 1.00000
