AlH10C3N
Alexandria ALEXAlex-ID: agm006232109 · Space group: P2_1/c (#14)
Basic Information
Formula
AlH10C3N
Alex-ID
agm006232109
Elements
4
Sites
60
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
635.87
ų
Cell a
11.7977
Å
Cell b
5.3265
Å
Cell c
10.2442
Å
α angle
81.03
°
β angle
90.00
°
γ angle
90.00
°
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
0.2354
eV/atom
Formation energy
-0.2905
eV/atom
Corrected total energy
-304.4972
eV
Raw total energy
-304.4972
eV
Electronic Structure
Indirect band gap
4.7408
eV
Direct band gap
4.7408
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC3D10_12_spg14
Decomposition
H4C C AlN
Computed at
2024-08-25 00:21:59.489712
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: agm006232109).
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 agm006232109
data_agm006232109
_cell_length_a 11.79767
_cell_length_b 5.32652
_cell_length_c 10.24420
_cell_angle_alpha 81.02624
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 635.87112
_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 0.95306 0.24942 0.01135 1.00000
Al2 Al 0.45306 0.75058 0.48865 1.00000
Al3 Al 0.04694 0.75058 0.98865 1.00000
Al4 Al 0.54694 0.24942 0.51135 1.00000
H1 H 0.02632 0.02998 0.10689 1.00000
H2 H 0.52632 0.97002 0.39311 1.00000
H3 H 0.97368 0.97002 0.89311 1.00000
H4 H 0.47368 0.02998 0.60689 1.00000
H5 H 0.82062 0.22678 0.98127 1.00000
H6 H 0.32062 0.77322 0.51873 1.00000
H7 H 0.17938 0.77322 0.01873 1.00000
H8 H 0.67938 0.22678 0.48127 1.00000
H9 H 0.19797 0.29921 0.94794 1.00000
H10 H 0.69797 0.70079 0.55206 1.00000
H11 H 0.80203 0.70079 0.05206 1.00000
H12 H 0.30203 0.29921 0.44794 1.00000
H13 H 0.15106 0.21070 0.79644 1.00000
H14 H 0.65106 0.78930 0.70356 1.00000
H15 H 0.84894 0.78930 0.20356 1.00000
H16 H 0.34894 0.21070 0.29644 1.00000
H17 H 0.21060 0.51826 0.79925 1.00000
H18 H 0.71060 0.48174 0.70075 1.00000
H19 H 0.78940 0.48174 0.20075 1.00000
H20 H 0.28940 0.51826 0.29925 1.00000
H21 H 0.96079 0.34541 0.71313 1.00000
H22 H 0.46079 0.65459 0.78687 1.00000
H23 H 0.03921 0.65459 0.28687 1.00000
H24 H 0.53921 0.34541 0.21313 1.00000
H25 H 0.89340 0.59858 0.77545 1.00000
H26 H 0.39340 0.40142 0.72455 1.00000
H27 H 0.10660 0.40142 0.22455 1.00000
H28 H 0.60660 0.59858 0.27545 1.00000
H29 H 0.97520 0.75342 0.55799 1.00000
H30 H 0.47520 0.24658 0.94201 1.00000
H31 H 0.02480 0.24658 0.44201 1.00000
H32 H 0.52480 0.75342 0.05799 1.00000
H33 H 0.04833 0.89805 0.67820 1.00000
H34 H 0.54833 0.10195 0.82180 1.00000
H35 H 0.95167 0.10195 0.32180 1.00000
H36 H 0.45167 0.89805 0.17820 1.00000
H37 H 0.11300 0.64749 0.60878 1.00000
H38 H 0.61300 0.35251 0.89122 1.00000
H39 H 0.88700 0.35251 0.39122 1.00000
H40 H 0.38700 0.64749 0.10878 1.00000
C1 C 0.15617 0.36969 0.85356 1.00000
C2 C 0.65617 0.63031 0.64644 1.00000
C3 C 0.84383 0.63031 0.14644 1.00000
C4 C 0.34383 0.36969 0.35356 1.00000
C5 C 0.97682 0.52536 0.75130 1.00000
C6 C 0.47682 0.47464 0.74870 1.00000
C7 C 0.02318 0.47464 0.24870 1.00000
C8 C 0.52318 0.52536 0.25130 1.00000
C9 C 0.03236 0.71606 0.64354 1.00000
C10 C 0.53236 0.28394 0.85646 1.00000
C11 C 0.96764 0.28394 0.35646 1.00000
C12 C 0.46764 0.71606 0.14354 1.00000
N1 N 0.04186 0.46801 0.87731 1.00000
N2 N 0.54186 0.53199 0.62269 1.00000
N3 N 0.95814 0.53199 0.12269 1.00000
N4 N 0.45814 0.46801 0.37731 1.00000
