CaP6(HN3)4
Alexandria ALEXAlex-ID: agm005239135 · Space group: Cmce (#64)
Basic Information
Formula
CaP6(HN3)4
Alex-ID
agm005239135
Elements
4
Sites
46
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
483.93
ų
Cell a
4.9511
Å
Cell b
4.9920
Å
Cell c
22.5475
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.73
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CaP6(HN3)4
Ca
2.00 · 4.3%
P
12.00 · 26.1%
H
8.00 · 17.4%
N
24.00 · 52.2%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.7790
eV/atom
Corrected total energy
-321.5342
eV
Raw total energy
-321.5342
eV
Electronic Structure
Indirect band gap
4.1303
eV
Direct band gap
4.1303
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB4C6D12_17_spg64
Decomposition
CaP6(HN3)4
Computed at
2024-10-05 01:15:59
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: agm005239135).
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 agm005239135
data_agm005239135
_cell_length_a 4.95112
_cell_length_b 4.99196
_cell_length_c 22.54749
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 119.72975
_cell_volume 483.92712
_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
Ca1 Ca 0.50000 0.00000 0.50000 1.00000
Ca2 Ca 0.00000 0.00000 0.00000 1.00000
P1 P 0.84151 0.67196 0.40631 1.00000
P2 P 0.83045 0.67196 0.59369 1.00000
P3 P 0.33045 0.67196 0.90631 1.00000
P4 P 0.34151 0.67196 0.09369 1.00000
P5 P 0.15849 0.32804 0.59369 1.00000
P6 P 0.16955 0.32804 0.40631 1.00000
P7 P 0.66955 0.32804 0.09369 1.00000
P8 P 0.65849 0.32804 0.90631 1.00000
P9 P 0.92421 0.00000 0.28703 1.00000
P10 P 0.07579 1.00000 0.71297 1.00000
P11 P 0.57579 1.00000 0.78703 1.00000
P12 P 0.42421 0.00000 0.21297 1.00000
H1 H 0.26473 0.50882 0.30967 1.00000
H2 H 0.24410 0.50882 0.69033 1.00000
H3 H 0.74410 0.50882 0.80967 1.00000
H4 H 0.76473 0.50882 0.19033 1.00000
H5 H 0.73527 0.49118 0.69033 1.00000
H6 H 0.75590 0.49118 0.30967 1.00000
H7 H 0.25590 0.49118 0.19033 1.00000
H8 H 0.23527 0.49118 0.80967 1.00000
N1 N 0.14283 0.30007 0.33092 1.00000
N2 N 0.15724 0.30007 0.66908 1.00000
N3 N 0.65724 0.30007 0.83092 1.00000
N4 N 0.64283 0.30007 0.16908 1.00000
N5 N 0.85717 0.69993 0.66908 1.00000
N6 N 0.84276 0.69993 0.33092 1.00000
N7 N 0.34276 0.69993 0.16908 1.00000
N8 N 0.35717 0.69993 0.83092 1.00000
N9 N 0.11952 0.60985 0.42726 1.00000
N10 N 0.49033 0.60985 0.57274 1.00000
N11 N 0.99033 0.60985 0.92726 1.00000
N12 N 0.61952 0.60985 0.07274 1.00000
N13 N 0.88048 0.39015 0.57274 1.00000
N14 N 0.50967 0.39015 0.42726 1.00000
N15 N 0.00967 0.39015 0.07274 1.00000
N16 N 0.38048 0.39015 0.92726 1.00000
N17 N 0.60429 0.00000 0.27185 1.00000
N18 N 0.39571 1.00000 0.72815 1.00000
N19 N 0.89571 1.00000 0.77185 1.00000
N20 N 0.10429 0.00000 0.22815 1.00000
N21 N 0.90083 1.00000 0.43098 1.00000
N22 N 0.09917 0.00000 0.56902 1.00000
N23 N 0.59917 0.00000 0.93098 1.00000
N24 N 0.40083 1.00000 0.06902 1.00000
