PH11S(NO4)2
Alexandria ALEXAlex-ID: agm005229758 · Space group: Pc (#7)
Basic Information
Formula
PH11S(NO4)2
Alex-ID
agm005229758
Elements
5
Sites
46
Space group
Pc (#7)
Crystal system
monoclinic
Volume
504.74
ų
Cell a
9.4295
Å
Cell b
6.7099
Å
Cell c
9.0158
Å
α angle
62.23
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
PH11S(NO4)2
P
2.00 · 4.3%
H
22.00 · 47.8%
S
2.00 · 4.3%
N
4.00 · 8.7%
O
16.00 · 34.8%
Energy & Stability
Energy above hull
0.3562
eV/atom
Formation energy
-1.1204
eV/atom
Corrected total energy
-253.0268
eV
Raw total energy
-240.4632
eV
Electronic Structure
Indirect band gap
1.3222
eV
Direct band gap
1.3324
eV
DOS at Fermi level
-0.0032
Total magnetisation
3.9969
μB
Additional Information
Prototype ID
ABC2D8E11_0_spg7
Decomposition
PH11S(NO4)2
Computed at
2023-05-30 06:00:11.917522
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: agm005229758).
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 agm005229758
data_agm005229758
_cell_length_a 9.42949
_cell_length_b 6.70992
_cell_length_c 9.01576
_cell_angle_alpha 62.23171
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 504.74445
_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 0.33067 0.07460 0.72559 1.00000
P2 P 0.66933 0.07460 0.22559 1.00000
H1 H 0.79745 0.27544 0.98510 1.00000
H2 H 0.77750 0.92452 0.02061 1.00000
H3 H 0.13461 0.41793 0.12638 1.00000
H4 H 0.32646 0.44838 0.99992 1.00000
H5 H 0.38896 0.36476 0.84684 1.00000
H6 H 0.04017 0.41247 0.85655 1.00000
H7 H 0.55210 0.94139 0.73945 1.00000
H8 H 0.06091 0.03381 0.78725 1.00000
H9 H 0.80859 0.66861 0.51133 1.00000
H10 H 0.57277 0.61547 0.34538 1.00000
H11 H 0.36216 0.21718 0.44081 1.00000
H12 H 0.20255 0.27544 0.48510 1.00000
H13 H 0.22250 0.92452 0.52061 1.00000
H14 H 0.86539 0.41793 0.62638 1.00000
H15 H 0.67354 0.44838 0.49992 1.00000
H16 H 0.44790 0.94139 0.23945 1.00000
H17 H 0.93909 0.03381 0.28725 1.00000
H18 H 0.61104 0.36476 0.34684 1.00000
H19 H 0.95983 0.41247 0.35655 1.00000
H20 H 0.19141 0.66861 0.01133 1.00000
H21 H 0.42723 0.61547 0.84538 1.00000
H22 H 0.63784 0.21718 0.94081 1.00000
S1 S 0.85379 0.90356 0.74601 1.00000
S2 S 0.14621 0.90356 0.24601 1.00000
N1 N 0.14425 0.68928 0.45495 1.00000
N2 N 0.72041 0.15326 0.02389 1.00000
N3 N 0.85575 0.68928 0.95495 1.00000
N4 N 0.27959 0.15326 0.52389 1.00000
O1 O 0.39642 0.26436 0.74596 1.00000
O2 O 0.40780 0.45143 0.92034 1.00000
O3 O 0.95398 0.09117 0.75858 1.00000
O4 O 0.71227 0.01608 0.71569 1.00000
O5 O 0.20380 0.95275 0.83435 1.00000
O6 O 0.44958 0.88943 0.75268 1.00000
O7 O 0.78095 0.51392 0.59456 1.00000
O8 O 0.19255 0.75319 0.56579 1.00000
O9 O 0.60358 0.26436 0.24596 1.00000
O10 O 0.59220 0.45143 0.42034 1.00000
O11 O 0.04602 0.09117 0.25858 1.00000
O12 O 0.28773 0.01608 0.21569 1.00000
O13 O 0.79620 0.95275 0.33435 1.00000
O14 O 0.55042 0.88943 0.25268 1.00000
O15 O 0.21905 0.51392 0.09456 1.00000
O16 O 0.80745 0.75319 0.06579 1.00000
