H14C5BrN3
Alexandria ALEXAlex-ID: agm005250104 · Space group: P2_1/c (#14)
Basic Information
Formula
H14C5BrN3
Alex-ID
agm005250104
Elements
4
Sites
92
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
953.17
ų
Cell a
13.8077
Å
Cell b
7.3998
Å
Cell c
10.6909
Å
α angle
60.76
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
H14C5BrN3
H
56.00 · 60.9%
C
20.00 · 21.7%
Br
4.00 · 4.3%
N
12.00 · 13.0%
Energy & Stability
Energy above hull
0.1164
eV/atom
Formation energy
-0.3401
eV/atom
Corrected total energy
-499.3163
eV
Raw total energy
-499.3163
eV
Electronic Structure
Indirect band gap
4.2306
eV
Direct band gap
4.2379
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C5D14_5_spg14
Decomposition
H7BrN2 H3N H4C C
Computed at
2023-06-10 13:03:30.942996
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: agm005250104).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005250104
data_agm005250104
_cell_length_a 13.80772
_cell_length_b 7.39983
_cell_length_c 10.69089
_cell_angle_alpha 60.76211
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 953.17463
_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 0.45505 0.75467 0.33303 1.00000
H2 H 0.04495 0.75467 0.83303 1.00000
H3 H 0.54495 0.24533 0.66697 1.00000
H4 H 0.95505 0.24533 0.16697 1.00000
H5 H 0.41165 0.68743 0.50347 1.00000
H6 H 0.08835 0.68743 0.00347 1.00000
H7 H 0.58835 0.31257 0.49653 1.00000
H8 H 0.91165 0.31257 0.99653 1.00000
H9 H 0.55352 0.99067 0.23426 1.00000
H10 H 0.94648 0.99067 0.73426 1.00000
H11 H 0.44648 0.00933 0.76574 1.00000
H12 H 0.05352 0.00933 0.26574 1.00000
H13 H 0.50840 0.16369 0.05951 1.00000
H14 H 0.99160 0.16369 0.55951 1.00000
H15 H 0.49160 0.83631 0.94049 1.00000
H16 H 0.00840 0.83631 0.44049 1.00000
H17 H 0.56384 0.26577 0.16358 1.00000
H18 H 0.93616 0.26577 0.66358 1.00000
H19 H 0.43616 0.73423 0.83642 1.00000
H20 H 0.06384 0.73423 0.33642 1.00000
H21 H 0.40525 0.47122 0.14839 1.00000
H22 H 0.09475 0.47122 0.64839 1.00000
H23 H 0.59475 0.52878 0.85161 1.00000
H24 H 0.90525 0.52878 0.35161 1.00000
H25 H 0.37348 0.37508 0.02932 1.00000
H26 H 0.12652 0.37508 0.52932 1.00000
H27 H 0.62652 0.62492 0.97068 1.00000
H28 H 0.87348 0.62492 0.47068 1.00000
H29 H 0.29525 0.32577 0.17645 1.00000
H30 H 0.20475 0.32577 0.67645 1.00000
H31 H 0.70475 0.67423 0.82355 1.00000
H32 H 0.79525 0.67423 0.32355 1.00000
H33 H 0.27921 0.79567 0.63463 1.00000
H34 H 0.22079 0.79567 0.13463 1.00000
H35 H 0.72079 0.20433 0.36537 1.00000
H36 H 0.77921 0.20433 0.86537 1.00000
H37 H 0.18526 0.95822 0.51716 1.00000
H38 H 0.31474 0.95822 0.01716 1.00000
H39 H 0.81474 0.04178 0.48284 1.00000
H40 H 0.68526 0.04178 0.98284 1.00000
H41 H 0.24153 0.76575 0.48657 1.00000
H42 H 0.25847 0.76575 0.98657 1.00000
H43 H 0.75847 0.23425 0.51343 1.00000
H44 H 0.74153 0.23425 0.01343 1.00000
H45 H 0.39523 0.30855 0.39196 1.00000
H46 H 0.10477 0.30855 0.89196 1.00000
H47 H 0.60477 0.69145 0.60804 1.00000
H48 H 0.89523 0.69145 0.10804 1.00000
H49 H 0.26517 0.31974 0.39510 1.00000
H50 H 0.23483 0.31974 0.89510 1.00000
H51 H 0.73483 0.68026 0.60490 1.00000
H52 H 0.76517 0.68026 0.10490 1.00000
H53 H 0.33246 0.17505 0.55737 1.00000
H54 H 0.16754 0.17505 0.05737 1.00000
H55 H 0.66754 0.82495 0.44263 1.00000
H56 H 0.83246 0.82495 0.94263 1.00000
C1 C 0.38860 0.99305 0.35109 1.00000
C2 C 0.11140 0.99305 0.85109 1.00000
C3 C 0.61140 0.00695 0.64891 1.00000
C4 C 0.88860 0.00695 0.14891 1.00000
C5 C 0.51807 0.14022 0.16870 1.00000
C6 C 0.98193 0.14022 0.66870 1.00000
C7 C 0.48193 0.85978 0.83130 1.00000
C8 C 0.01807 0.85978 0.33130 1.00000
C9 C 0.37090 0.34185 0.14158 1.00000
C10 C 0.12910 0.34185 0.64158 1.00000
C11 C 0.62910 0.65815 0.85842 1.00000
C12 C 0.87090 0.65815 0.35842 1.00000
C13 C 0.25384 0.87919 0.52272 1.00000
C14 C 0.24616 0.87919 0.02272 1.00000
C15 C 0.74616 0.12081 0.47728 1.00000
C16 C 0.75384 0.12081 0.97728 1.00000
C17 C 0.32925 0.22110 0.44272 1.00000
C18 C 0.17075 0.22110 0.94272 1.00000
C19 C 0.67075 0.77890 0.55728 1.00000
C20 C 0.82925 0.77890 0.05728 1.00000
Br1 Br 0.92390 0.58982 0.75632 1.00000
Br2 Br 0.57610 0.58982 0.25632 1.00000
Br3 Br 0.07610 0.41018 0.24368 1.00000
Br4 Br 0.42390 0.41018 0.74368 1.00000
N1 N 0.41433 0.79596 0.39580 1.00000
N2 N 0.08567 0.79596 0.89580 1.00000
N3 N 0.58567 0.20404 0.60420 1.00000
N4 N 0.91433 0.20404 0.10420 1.00000
N5 N 0.42422 0.14959 0.22804 1.00000
N6 N 0.07578 0.14959 0.72804 1.00000
N7 N 0.57578 0.85041 0.77196 1.00000
N8 N 0.92422 0.85041 0.27196 1.00000
N9 N 0.32347 0.03448 0.42860 1.00000
N10 N 0.17653 0.03448 0.92860 1.00000
N11 N 0.67653 0.96552 0.57140 1.00000
N12 N 0.82347 0.96552 0.07140 1.00000
