AlH10C3N
Alexandria ALEXAlex-ID: agm005243559 · Space group: P2_1/c (#14)
Basic Information
Formula
AlH10C3N
Alex-ID
agm005243559
Elements
4
Sites
60
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
569.32
ų
Cell a
10.3872
Å
Cell b
5.3545
Å
Cell c
10.9567
Å
α angle
69.11
°
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
0.2345
eV/atom
Formation energy
-0.2914
eV/atom
Corrected total energy
-304.5524
eV
Raw total energy
-304.5524
eV
Electronic Structure
Indirect band gap
4.8608
eV
Direct band gap
4.9064
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC3D10_14_spg14
Decomposition
H4C C AlN
Computed at
2023-05-20 05:58:00.440362
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: agm005243559).
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 agm005243559
data_agm005243559
_cell_length_a 10.38724
_cell_length_b 5.35446
_cell_length_c 10.95671
_cell_angle_alpha 69.10519
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 569.31584
_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 0.55264 0.73511 0.51423 1.00000
Al2 Al 0.94736 0.73511 0.01423 1.00000
Al3 Al 0.44736 0.26489 0.48577 1.00000
Al4 Al 0.05264 0.26489 0.98577 1.00000
H1 H 0.46561 0.85977 0.60438 1.00000
H2 H 0.03439 0.85977 0.10438 1.00000
H3 H 0.53439 0.14023 0.39562 1.00000
H4 H 0.96561 0.14023 0.89562 1.00000
H5 H 0.70403 0.78618 0.49038 1.00000
H6 H 0.79597 0.78618 0.99038 1.00000
H7 H 0.29597 0.21382 0.50962 1.00000
H8 H 0.20403 0.21382 0.00962 1.00000
H9 H 0.27817 0.75879 0.44198 1.00000
H10 H 0.22183 0.75879 0.94198 1.00000
H11 H 0.72183 0.24121 0.55802 1.00000
H12 H 0.77817 0.24121 0.05802 1.00000
H13 H 0.33666 0.00257 0.29472 1.00000
H14 H 0.16334 0.00257 0.79472 1.00000
H15 H 0.66334 0.99743 0.70528 1.00000
H16 H 0.83666 0.99743 0.20528 1.00000
H17 H 0.26773 0.69914 0.29315 1.00000
H18 H 0.23227 0.69914 0.79315 1.00000
H19 H 0.73227 0.30086 0.70685 1.00000
H20 H 0.76773 0.30086 0.20685 1.00000
H21 H 0.55437 0.94763 0.21839 1.00000
H22 H 0.94563 0.94763 0.71839 1.00000
H23 H 0.44563 0.05237 0.78161 1.00000
H24 H 0.05437 0.05237 0.28161 1.00000
H25 H 0.62850 0.62981 0.28063 1.00000
H26 H 0.87150 0.62981 0.78063 1.00000
H27 H 0.37150 0.37019 0.71937 1.00000
H28 H 0.12850 0.37019 0.21937 1.00000
H29 H 0.54220 0.69800 0.06434 1.00000
H30 H 0.95780 0.69800 0.56434 1.00000
H31 H 0.45780 0.30200 0.93566 1.00000
H32 H 0.04220 0.30200 0.43566 1.00000
H33 H 0.44919 0.44253 0.17892 1.00000
H34 H 0.05081 0.44253 0.67892 1.00000
H35 H 0.55081 0.55747 0.82108 1.00000
H36 H 0.94919 0.55747 0.32108 1.00000
H37 H 0.38590 0.77270 0.10703 1.00000
H38 H 0.11410 0.77270 0.60703 1.00000
H39 H 0.61410 0.22730 0.89297 1.00000
H40 H 0.88590 0.22730 0.39297 1.00000
C1 C 0.32852 0.78617 0.35001 1.00000
C2 C 0.17148 0.78617 0.85001 1.00000
C3 C 0.67148 0.21383 0.64999 1.00000
C4 C 0.82852 0.21383 0.14999 1.00000
C5 C 0.53464 0.73042 0.25463 1.00000
C6 C 0.96536 0.73042 0.75463 1.00000
C7 C 0.46536 0.26958 0.74537 1.00000
C8 C 0.03464 0.26958 0.24537 1.00000
C9 C 0.47350 0.65631 0.14548 1.00000
C10 C 0.02650 0.65631 0.64548 1.00000
C11 C 0.52650 0.34369 0.85452 1.00000
C12 C 0.97350 0.34369 0.35452 1.00000
N1 N 0.45724 0.65943 0.37708 1.00000
N2 N 0.04276 0.65943 0.87708 1.00000
N3 N 0.54276 0.34057 0.62292 1.00000
N4 N 0.95724 0.34057 0.12292 1.00000
