PH15C3SN6
Alexandria ALEXAlex-ID: agm005277828 · Space group: P6_3 (#173)
Basic Information
Formula
PH15C3SN6
Alex-ID
agm005277828
Elements
5
Sites
52
Space group
P6_3 (#173)
Crystal system
hexagonal
Volume
563.87
ų
Cell a
9.2459
Å
Cell b
9.2459
Å
Cell c
7.6165
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
PH15C3SN6
P
2.00 · 3.8%
H
30.00 · 57.7%
C
6.00 · 11.5%
S
2.00 · 3.8%
N
12.00 · 23.1%
Energy & Stability
Energy above hull
0.2400
eV/atom
Formation energy
-0.2800
eV/atom
Corrected total energy
-281.6005
eV
Raw total energy
-280.2736
eV
Electronic Structure
Indirect band gap
4.2497
eV
Direct band gap
4.2658
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC3D6E15_0_spg173
Decomposition
H8SN2 H3N PH4N3 C
Computed at
2024-10-04 14:13:39
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: agm005277828).
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 agm005277828
data_agm005277828
_cell_length_a 9.24590
_cell_length_b 9.24590
_cell_length_c 7.61645
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 563.87332
_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
P1 P 0.33333 0.66667 0.33054 1.00000
P2 P 0.66667 0.33333 0.83054 1.00000
H1 H 0.28680 0.25716 0.37960 1.00000
H2 H 0.74284 0.02963 0.37960 1.00000
H3 H 0.97037 0.71320 0.37960 1.00000
H4 H 0.71320 0.74284 0.87960 1.00000
H5 H 0.25716 0.97037 0.87960 1.00000
H6 H 0.02963 0.28680 0.87960 1.00000
H7 H 0.18712 0.32877 0.23069 1.00000
H8 H 0.67123 0.85834 0.23069 1.00000
H9 H 0.14166 0.81288 0.23069 1.00000
H10 H 0.81288 0.67123 0.73069 1.00000
H11 H 0.32877 0.14166 0.73069 1.00000
H12 H 0.85834 0.18712 0.73069 1.00000
H13 H 0.11770 0.28506 0.45480 1.00000
H14 H 0.71494 0.83263 0.45480 1.00000
H15 H 0.16737 0.88230 0.45480 1.00000
H16 H 0.88230 0.71494 0.95480 1.00000
H17 H 0.28506 0.16737 0.95480 1.00000
H18 H 0.83263 0.11770 0.95480 1.00000
H19 H 0.32274 0.48798 0.67403 1.00000
H20 H 0.51202 0.83476 0.67403 1.00000
H21 H 0.16524 0.67726 0.67403 1.00000
H22 H 0.67726 0.51202 0.17403 1.00000
H23 H 0.48798 0.16524 0.17403 1.00000
H24 H 0.83476 0.32274 0.17403 1.00000
H25 H 0.48580 0.47477 0.59519 1.00000
H26 H 0.52523 0.01102 0.59519 1.00000
H27 H 0.98898 0.51420 0.59519 1.00000
H28 H 0.51420 0.52523 0.09519 1.00000
H29 H 0.47477 0.98898 0.09519 1.00000
H30 H 0.01102 0.48580 0.09519 1.00000
C1 C 0.22758 0.33447 0.36734 1.00000
C2 C 0.66553 0.89312 0.36734 1.00000
C3 C 0.10688 0.77242 0.36734 1.00000
C4 C 0.77242 0.66553 0.86734 1.00000
C5 C 0.33447 0.10688 0.86734 1.00000
C6 C 0.89312 0.22758 0.86734 1.00000
S1 S 0.33333 0.66667 0.07141 1.00000
S2 S 0.66667 0.33333 0.57141 1.00000
N1 N 0.41847 0.53530 0.58424 1.00000
N2 N 0.46470 0.88316 0.58424 1.00000
N3 N 0.11684 0.58153 0.58424 1.00000
N4 N 0.58153 0.46470 0.08424 1.00000
N5 N 0.53530 0.11684 0.08424 1.00000
N6 N 0.88316 0.41847 0.08424 1.00000
N7 N 0.35023 0.50698 0.41196 1.00000
N8 N 0.49302 0.84325 0.41196 1.00000
N9 N 0.15675 0.64977 0.41196 1.00000
N10 N 0.64977 0.49302 0.91196 1.00000
N11 N 0.50698 0.15675 0.91196 1.00000
N12 N 0.84325 0.35023 0.91196 1.00000
