PH9(NO2)2

Alexandria ALEX

Alex-ID: agm005244741 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

PH9(NO2)2

Alex-ID

agm005244741

Elements

Sites

128

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

1,134.75

Å³

Cell a

11.3799

Cell b

15.5470

Cell c

6.4151

α angle

90.00

β angle

91.17

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

PH9(NO2)2

8.00 · 6.3%

72.00 · 56.3%

16.00 · 12.5%

32.00 · 25.0%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.3427

eV/atom

Corrected total energy

-734.3127

Raw total energy

-711.8394

Electronic Structure

Indirect band gap

4.8965

Direct band gap

4.9119

DOS at Fermi level

0.0000

Total magnetisation

0.3917

μB

Additional Information

Prototype ID

AB2C4D9_32_spg14

Decomposition

PH9(NO2)2

Computed at

2024-10-05 16:15:30

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: agm005244741).

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

Loading 3D structure…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005244741
data_agm005244741
_cell_length_a     11.37993
_cell_length_b     15.54703
_cell_length_c     6.41513
_cell_angle_alpha  90.00000
_cell_angle_beta   91.17441
_cell_angle_gamma  90.00000
_cell_volume       1134.75338
_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 0.13578 0.10734 0.30243 1.00000
  P2 P 0.86422 0.60734 0.19757 1.00000
  P3 P 0.86422 0.89266 0.69757 1.00000
  P4 P 0.13578 0.39266 0.80243 1.00000
  P5 P 0.63481 0.13272 0.82737 1.00000
  P6 P 0.36519 0.63272 0.67263 1.00000
  P7 P 0.36519 0.86728 0.17263 1.00000
  P8 P 0.63481 0.36728 0.32737 1.00000
  H1 H 0.19934 0.98742 0.14115 1.00000
  H2 H 0.80066 0.48742 0.35885 1.00000
  H3 H 0.80066 0.01258 0.85885 1.00000
  H4 H 0.19934 0.51258 0.64115 1.00000
  H5 H 0.64440 0.24607 0.05345 1.00000
  H6 H 0.35560 0.74607 0.44655 1.00000
  H7 H 0.35560 0.75393 0.94655 1.00000
  H8 H 0.64440 0.25393 0.55345 1.00000
  H9 H 0.00549 0.76232 0.22190 1.00000
  H10 H 0.99451 0.26232 0.27810 1.00000
  H11 H 0.99451 0.23768 0.77810 1.00000
  H12 H 0.00549 0.73768 0.72190 1.00000
  H13 H 0.11960 0.83311 0.23597 1.00000
  H14 H 0.88040 0.33311 0.26403 1.00000
  H15 H 0.88040 0.16689 0.76403 1.00000
  H16 H 0.11960 0.66689 0.73597 1.00000
  H17 H 0.98011 0.86574 0.29758 1.00000
  H18 H 0.01989 0.36574 0.20242 1.00000
  H19 H 0.01989 0.13426 0.70242 1.00000
  H20 H 0.98011 0.63426 0.79758 1.00000
  H21 H 0.01331 0.84335 0.04388 1.00000
  H22 H 0.98669 0.34335 0.45612 1.00000
  H23 H 0.98669 0.15665 0.95612 1.00000
  H24 H 0.01331 0.65665 0.54388 1.00000
  H25 H 0.49886 0.09689 0.45618 1.00000
  H26 H 0.50114 0.59689 0.04382 1.00000
  H27 H 0.50114 0.90311 0.54382 1.00000
  H28 H 0.49886 0.40311 0.95618 1.00000
  H29 H 0.52379 0.12492 0.20157 1.00000
  H30 H 0.47621 0.62492 0.29843 1.00000
  H31 H 0.47621 0.87508 0.79843 1.00000
  H32 H 0.52379 0.37508 0.70157 1.00000
  H33 H 0.48016 0.02225 0.26343 1.00000
  H34 H 0.51984 0.52225 0.23657 1.00000
  H35 H 0.51984 0.97775 0.73657 1.00000
  H36 H 0.48016 0.47775 0.76343 1.00000
  H37 H 0.38471 0.10728 0.27782 1.00000
  H38 H 0.61529 0.60728 0.22218 1.00000
  H39 H 0.61529 0.89272 0.72218 1.00000
  H40 H 0.38471 0.39272 0.77782 1.00000
  H41 H 0.24123 0.14027 0.70102 1.00000
  H42 H 0.75877 0.64027 0.79898 1.00000
  H43 H 0.75877 0.85973 0.29898 1.00000
  H44 H 0.24123 0.35973 0.20102 1.00000
  H45 H 0.27773 0.15908 0.95977 1.00000
  H46 H 0.72227 0.65908 0.54023 1.00000
  H47 H 0.72227 0.84092 0.04023 1.00000
  H48 H 0.27773 0.34092 0.45977 1.00000
  H49 H 0.38580 0.15099 0.77882 1.00000
  H50 H 0.61420 0.65099 0.72118 1.00000
  H51 H 0.61420 0.84901 0.22118 1.00000
  H52 H 0.38580 0.34901 0.27882 1.00000
  H53 H 0.29010 0.23830 0.77973 1.00000
  H54 H 0.70990 0.73830 0.72027 1.00000
  H55 H 0.70990 0.76170 0.22027 1.00000
  H56 H 0.29010 0.26170 0.27973 1.00000
  H57 H 0.76543 0.07381 0.19860 1.00000
  H58 H 0.23457 0.57381 0.30140 1.00000
  H59 H 0.23457 0.92619 0.80140 1.00000
  H60 H 0.76543 0.42619 0.69860 1.00000
  H61 H 0.77411 0.11091 0.45259 1.00000
  H62 H 0.22589 0.61091 0.04741 1.00000
  H63 H 0.22589 0.88909 0.54741 1.00000
  H64 H 0.77411 0.38909 0.95259 1.00000
  H65 H 0.83449 0.01328 0.38904 1.00000
  H66 H 0.16551 0.51328 0.11096 1.00000
  H67 H 0.16551 0.98672 0.61096 1.00000
  H68 H 0.83449 0.48672 0.88904 1.00000
  H69 H 0.89657 0.10669 0.30274 1.00000
  H70 H 0.10343 0.60669 0.19726 1.00000
  H71 H 0.10343 0.89331 0.69726 1.00000
  H72 H 0.89657 0.39331 0.80274 1.00000
  N1 N 0.03052 0.82716 0.20004 1.00000
  N2 N 0.96948 0.32716 0.29996 1.00000
  N3 N 0.96948 0.17284 0.79996 1.00000
  N4 N 0.03052 0.67284 0.70004 1.00000
  N5 N 0.47311 0.08770 0.29893 1.00000
  N6 N 0.52689 0.58770 0.20107 1.00000
  N7 N 0.52689 0.91230 0.70107 1.00000
  N8 N 0.47311 0.41230 0.79893 1.00000
  N9 N 0.29997 0.17214 0.80481 1.00000
  N10 N 0.70003 0.67214 0.69519 1.00000
  N11 N 0.70003 0.82786 0.19519 1.00000
  N12 N 0.29997 0.32786 0.30481 1.00000
  N13 N 0.81645 0.07630 0.33709 1.00000
  N14 N 0.18355 0.57630 0.16291 1.00000
  N15 N 0.18355 0.92370 0.66291 1.00000
  N16 N 0.81645 0.42370 0.83709 1.00000
  O1 O 0.12369 0.01603 0.19231 1.00000
  O2 O 0.87631 0.51603 0.30769 1.00000
  O3 O 0.87631 0.98397 0.80769 1.00000
  O4 O 0.12369 0.48397 0.69231 1.00000
  O5 O 0.24999 0.15154 0.22925 1.00000
  O6 O 0.75001 0.65154 0.27075 1.00000
  O7 O 0.75001 0.84846 0.77075 1.00000
  O8 O 0.24999 0.34846 0.72925 1.00000
  O9 O 0.13871 0.09350 0.54160 1.00000
  O10 O 0.86129 0.59350 0.95840 1.00000
  O11 O 0.86129 0.90650 0.45840 1.00000
  O12 O 0.13871 0.40650 0.04160 1.00000
  O13 O 0.02450 0.15785 0.23327 1.00000
  O14 O 0.97550 0.65785 0.26673 1.00000
  O15 O 0.97550 0.84215 0.76673 1.00000
  O16 O 0.02450 0.34215 0.73327 1.00000
  O17 O 0.58592 0.20268 0.99047 1.00000
  O18 O 0.41408 0.70268 0.50953 1.00000
  O19 O 0.41408 0.79732 0.00953 1.00000
  O20 O 0.58592 0.29732 0.49047 1.00000
  O21 O 0.52223 0.09635 0.72219 1.00000
  O22 O 0.47777 0.59635 0.77781 1.00000
  O23 O 0.47777 0.90365 0.27781 1.00000
  O24 O 0.52223 0.40365 0.22219 1.00000
  O25 O 0.70083 0.06331 0.95433 1.00000
  O26 O 0.29917 0.56331 0.54567 1.00000
  O27 O 0.29917 0.93669 0.04567 1.00000
  O28 O 0.70083 0.43669 0.45433 1.00000
  O29 O 0.71607 0.17837 0.67111 1.00000
  O30 O 0.28393 0.67837 0.82889 1.00000
  O31 O 0.28393 0.82163 0.32889 1.00000
  O32 O 0.71607 0.32163 0.17111 1.00000

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