CdH8C4(BrN4)2
Alexandria ALEXAlex-ID: agm005240184 · Space group: P2_1/c (#14)
Basic Information
Formula
CdH8C4(BrN4)2
Alex-ID
agm005240184
Elements
5
Sites
46
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
624.78
ų
Cell a
4.0841
Å
Cell b
8.6316
Å
Cell c
17.8596
Å
α angle
90.00
°
β angle
97.09
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CdH8C4(BrN4)2
Cd
2.00 · 4.3%
H
16.00 · 34.8%
C
8.00 · 17.4%
Br
4.00 · 8.7%
N
16.00 · 34.8%
Energy & Stability
Energy above hull
0.0662
eV/atom
Formation energy
-0.4002
eV/atom
Corrected total energy
-279.8148
eV
Raw total energy
-279.8148
eV
Electronic Structure
Indirect band gap
3.4935
eV
Direct band gap
3.4935
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C4D8E8_8_spg14
Decomposition
H9C6N11 CdH6(BrN)2 Cd(BrN)2 C
Computed at
2024-10-18 13:19:53
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: agm005240184).
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 agm005240184
data_agm005240184
_cell_length_a 4.08405
_cell_length_b 8.63162
_cell_length_c 17.85965
_cell_angle_alpha 90.00000
_cell_angle_beta 97.08873
_cell_angle_gamma 90.00000
_cell_volume 624.77577
_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
Cd1 Cd 0.00000 0.50000 0.50000 1.00000
Cd2 Cd 0.50000 0.00000 0.00000 1.00000
H1 H 0.72104 0.69033 0.85316 1.00000
H2 H 0.22104 0.80967 0.35316 1.00000
H3 H 0.27896 0.30967 0.14684 1.00000
H4 H 0.77896 0.19033 0.64684 1.00000
H5 H 0.45516 0.72356 0.77101 1.00000
H6 H 0.95516 0.77644 0.27101 1.00000
H7 H 0.54484 0.27644 0.22899 1.00000
H8 H 0.04484 0.22356 0.72899 1.00000
H9 H 0.75254 0.44471 0.90859 1.00000
H10 H 0.25254 0.05529 0.40859 1.00000
H11 H 0.24746 0.55529 0.09141 1.00000
H12 H 0.74746 0.94471 0.59141 1.00000
H13 H 0.54654 0.28850 0.86217 1.00000
H14 H 0.04654 0.21150 0.36217 1.00000
H15 H 0.45346 0.71150 0.13783 1.00000
H16 H 0.95346 0.78850 0.63783 1.00000
C1 C 0.18389 0.50670 0.68757 1.00000
C2 C 0.68389 0.99330 0.18757 1.00000
C3 C 0.81611 0.49330 0.31243 1.00000
C4 C 0.31611 0.00670 0.81243 1.00000
C5 C 0.49160 0.49655 0.80571 1.00000
C6 C 0.99160 0.00345 0.30571 1.00000
C7 C 0.50840 0.50345 0.19429 1.00000
C8 C 0.00840 0.99655 0.69429 1.00000
Br1 Br 0.48170 0.72266 0.47576 1.00000
Br2 Br 0.98170 0.77734 0.97576 1.00000
Br3 Br 0.51830 0.27734 0.52424 1.00000
Br4 Br 0.01830 0.22266 0.02424 1.00000
N1 N 0.06800 0.56134 0.62928 1.00000
N2 N 0.56800 0.93866 0.12928 1.00000
N3 N 0.93200 0.43866 0.37072 1.00000
N4 N 0.43200 0.06134 0.87072 1.00000
N5 N 0.28514 0.43322 0.74887 1.00000
N6 N 0.78514 0.06678 0.24887 1.00000
N7 N 0.71486 0.56678 0.25113 1.00000
N8 N 0.21486 0.93322 0.75113 1.00000
N9 N 0.58642 0.64538 0.80590 1.00000
N10 N 0.08642 0.85462 0.30590 1.00000
N11 N 0.41358 0.35462 0.19410 1.00000
N12 N 0.91358 0.14538 0.69410 1.00000
N13 N 0.60429 0.40399 0.86309 1.00000
N14 N 0.10429 0.09600 0.36309 1.00000
N15 N 0.39571 0.59601 0.13691 1.00000
N16 N 0.89571 0.90399 0.63691 1.00000
