AlH10C3N
Alexandria ALEXAlex-ID: agm005244529 · Space group: C2/c (#15)
Basic Information
Formula
AlH10C3N
Alex-ID
agm005244529
Elements
4
Sites
60
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
584.22
ų
Cell a
7.7384
Å
Cell b
7.7384
Å
Cell c
10.5967
Å
α angle
75.61
°
β angle
75.61
°
γ angle
96.83
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
AlH10C3N
Al
4.00 · 6.7%
H
40.00 · 66.7%
C
12.00 · 20.0%
N
4.00 · 6.7%
Energy & Stability
Energy above hull
0.2332
eV/atom
Formation energy
-0.2927
eV/atom
Corrected total energy
-304.6275
eV
Raw total energy
-304.6275
eV
Electronic Structure
Indirect band gap
4.8686
eV
Direct band gap
4.9113
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB
Additional Information
Prototype ID
ABC3D10_11_spg15
Decomposition
H4C C AlN
Computed at
2023-05-20 05:16:23.162158
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: agm005244529).
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 agm005244529
data_agm005244529
_cell_length_a 7.73844
_cell_length_b 7.73844
_cell_length_c 10.59674
_cell_angle_alpha 75.60665
_cell_angle_beta 75.60665
_cell_angle_gamma 96.82685
_cell_volume 584.21634
_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
Al1 Al 0.91616 0.02224 0.13051 1.00000
Al2 Al 0.97776 0.08384 0.36949 1.00000
Al3 Al 0.08384 0.97776 0.86949 1.00000
Al4 Al 0.02224 0.91616 0.63051 1.00000
H1 H 0.95444 0.84940 0.06886 1.00000
H2 H 0.15060 0.04556 0.43114 1.00000
H3 H 0.04556 0.15060 0.93114 1.00000
H4 H 0.84940 0.95444 0.56886 1.00000
H5 H 0.75105 0.12330 0.11243 1.00000
H6 H 0.87670 0.24895 0.38757 1.00000
H7 H 0.24895 0.87670 0.88757 1.00000
H8 H 0.12330 0.75105 0.61243 1.00000
H9 H 0.86052 0.64961 0.47680 1.00000
H10 H 0.35039 0.13948 0.02320 1.00000
H11 H 0.13948 0.35039 0.52320 1.00000
H12 H 0.64961 0.86052 0.97680 1.00000
H13 H 0.85066 0.61445 0.31832 1.00000
H14 H 0.38555 0.14934 0.18168 1.00000
H15 H 0.14934 0.38555 0.68168 1.00000
H16 H 0.61445 0.85066 0.81832 1.00000
H17 H 0.05118 0.73752 0.33001 1.00000
H18 H 0.26248 0.94882 0.16999 1.00000
H19 H 0.94882 0.26248 0.66999 1.00000
H20 H 0.73752 0.05118 0.83001 1.00000
H21 H 0.59753 0.99112 0.37694 1.00000
H22 H 0.00888 0.40247 0.12306 1.00000
H23 H 0.40247 0.00888 0.62306 1.00000
H24 H 0.99112 0.59753 0.87694 1.00000
H25 H 0.60842 0.80311 0.50795 1.00000
H26 H 0.19689 0.39158 0.99205 1.00000
H27 H 0.39158 0.19689 0.49205 1.00000
H28 H 0.80311 0.60842 0.00795 1.00000
H29 H 0.54061 0.78485 0.23601 1.00000
H30 H 0.21515 0.45939 0.26399 1.00000
H31 H 0.45939 0.21515 0.76399 1.00000
H32 H 0.78485 0.54061 0.73601 1.00000
H33 H 0.54893 0.59324 0.36691 1.00000
H34 H 0.40676 0.45107 0.13309 1.00000
H35 H 0.45107 0.40676 0.63309 1.00000
H36 H 0.59324 0.54893 0.86691 1.00000
H37 H 0.37584 0.72132 0.39847 1.00000
H38 H 0.27868 0.62416 0.10153 1.00000
H39 H 0.62416 0.27868 0.60153 1.00000
H40 H 0.72132 0.37584 0.89847 1.00000
C1 C 0.90202 0.71306 0.36571 1.00000
C2 C 0.28694 0.09798 0.13429 1.00000
C3 C 0.09798 0.28694 0.63429 1.00000
C4 C 0.71306 0.90202 0.86571 1.00000
C5 C 0.63658 0.85698 0.39648 1.00000
C6 C 0.14302 0.36342 0.10352 1.00000
C7 C 0.36342 0.14302 0.60352 1.00000
C8 C 0.85698 0.63658 0.89648 1.00000
C9 C 0.52004 0.73145 0.34611 1.00000
C10 C 0.26855 0.47996 0.15389 1.00000
C11 C 0.47996 0.26855 0.65389 1.00000
C12 C 0.73145 0.52004 0.84611 1.00000
N1 N 0.11404 0.16410 0.16814 1.00000
N2 N 0.83590 0.88596 0.33186 1.00000
N3 N 0.88596 0.83590 0.83186 1.00000
N4 N 0.16410 0.11404 0.66814 1.00000
