H10C3N3Cl
Alexandria ALEXAlex-ID: agm005221440 · Space group: Fddd (#70)
Basic Information
Formula
H10C3N3Cl
Alex-ID
agm005221440
Elements
4
Sites
68
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
682.99
ų
Cell a
14.2116
Å
Cell b
12.3282
Å
Cell c
8.7500
Å
α angle
82.92
°
β angle
59.41
°
γ angle
37.66
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
H10C3N3Cl
H
40.00 · 58.8%
C
12.00 · 17.6%
N
12.00 · 17.6%
Cl
4.00 · 5.9%
Energy & Stability
Energy above hull
0.1028
eV/atom
Formation energy
-0.4750
eV/atom
Corrected total energy
-373.0238
eV
Raw total energy
-373.0238
eV
Electronic Structure
Indirect band gap
4.9593
eV
Direct band gap
5.0880
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C3D10_12_spg70
Decomposition
H7N2Cl H3N C
Computed at
2023-05-20 06:15:21.771333
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: agm005221440).
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 agm005221440
data_agm005221440
_cell_length_a 14.21160
_cell_length_b 12.32819
_cell_length_c 8.75002
_cell_angle_alpha 82.92374
_cell_angle_beta 59.41400
_cell_angle_gamma 37.66226
_cell_volume 682.99342
_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 0.42623 0.67467 0.31327 1.00000
H2 H 0.58583 0.31327 0.67467 1.00000
H3 H 0.31327 0.58583 0.42623 1.00000
H4 H 0.67467 0.42623 0.58583 1.00000
H5 H 0.82377 0.57533 0.93673 1.00000
H6 H 0.66417 0.93673 0.57533 1.00000
H7 H 0.93673 0.66417 0.82377 1.00000
H8 H 0.57533 0.82377 0.66417 1.00000
H9 H 0.44811 0.71898 0.11020 1.00000
H10 H 0.72271 0.11020 0.71898 1.00000
H11 H 0.11020 0.72271 0.44811 1.00000
H12 H 0.71898 0.44811 0.72271 1.00000
H13 H 0.80189 0.53102 0.13980 1.00000
H14 H 0.52729 0.13980 0.53102 1.00000
H15 H 0.13980 0.52729 0.80189 1.00000
H16 H 0.53102 0.80189 0.52729 1.00000
H17 H 0.92271 0.94935 0.27754 1.00000
H18 H 0.85040 0.27754 0.94935 1.00000
H19 H 0.27754 0.85040 0.92271 1.00000
H20 H 0.94935 0.92271 0.85040 1.00000
H21 H 0.32729 0.30065 0.97246 1.00000
H22 H 0.39960 0.97246 0.30065 1.00000
H23 H 0.97246 0.39960 0.32729 1.00000
H24 H 0.30065 0.32729 0.39960 1.00000
H25 H 0.14753 0.67879 0.19008 1.00000
H26 H 0.98361 0.19008 0.67879 1.00000
H27 H 0.19008 0.98361 0.14753 1.00000
H28 H 0.67879 0.14753 0.98361 1.00000
H29 H 0.10247 0.57121 0.05992 1.00000
H30 H 0.26639 0.05992 0.57121 1.00000
H31 H 0.05992 0.26639 0.10247 1.00000
H32 H 0.57121 0.10247 0.26639 1.00000
H33 H 0.15481 0.75508 0.00379 1.00000
H34 H 0.08631 0.00379 0.75508 1.00000
H35 H 0.00379 0.08631 0.15481 1.00000
H36 H 0.75508 0.15481 0.08631 1.00000
H37 H 0.09519 0.49492 0.24621 1.00000
H38 H 0.16369 0.24621 0.49492 1.00000
H39 H 0.24621 0.16369 0.09519 1.00000
H40 H 0.49492 0.09519 0.16369 1.00000
C1 C 0.09525 0.80089 0.16289 1.00000
C2 C 0.94098 0.16289 0.80089 1.00000
C3 C 0.16289 0.94098 0.09525 1.00000
C4 C 0.80089 0.09525 0.94098 1.00000
C5 C 0.15475 0.44911 0.08711 1.00000
C6 C 0.30902 0.08711 0.44911 1.00000
C7 C 0.08711 0.30902 0.15475 1.00000
C8 C 0.44911 0.15475 0.30902 1.00000
C9 C 0.26313 0.73687 0.26313 1.00000
C10 C 0.73687 0.26313 0.73687 1.00000
C11 C 0.98687 0.51313 0.98687 1.00000
C12 C 0.51313 0.98687 0.51313 1.00000
N1 N 0.17823 0.82177 0.17823 1.00000
N2 N 0.82177 0.17823 0.82177 1.00000
N3 N 0.07177 0.42823 0.07177 1.00000
N4 N 0.42823 0.07177 0.42823 1.00000
N5 N 0.37660 0.72098 0.23448 1.00000
N6 N 0.66794 0.23448 0.72098 1.00000
N7 N 0.23448 0.66794 0.37660 1.00000
N8 N 0.72098 0.37660 0.66794 1.00000
N9 N 0.87340 0.52902 0.01552 1.00000
N10 N 0.58206 0.01552 0.52902 1.00000
N11 N 0.01552 0.58206 0.87340 1.00000
N12 N 0.52902 0.87340 0.58206 1.00000
Cl1 Cl 0.41272 0.41272 0.58728 1.00000
Cl2 Cl 0.58728 0.58728 0.41272 1.00000
Cl3 Cl 0.83728 0.83728 0.66272 1.00000
Cl4 Cl 0.66272 0.66272 0.83728 1.00000
