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PH14C4NO4

Alexandria ALEX

Alex-ID: agm005289271 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
PH14C4NO4
Alex-ID
agm005289271
Elements
5
Sites
96
Space group
P-1 (#2)
Crystal system
triclinic
Volume
892.35
ų
Cell a
8.4446
Å
Cell b
9.0519
Å
Cell c
11.9396
Å
α angle
85.07
°
β angle
83.95
°
γ angle
80.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PH14C4NO4
P
4.00 · 4.2%
H
56.00 · 58.3%
C
16.00 · 16.7%
N
4.00 · 4.2%
O
16.00 · 16.7%

Energy & Stability

Energy above hull
0.0501
eV/atom
Formation energy
-0.8841
eV/atom
Corrected total energy
-546.6633
eV
Raw total energy
-535.4267
eV

Electronic Structure

Indirect band gap
5.6192
eV
Direct band gap
5.6192
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D4E14_14_spg2

Decomposition

PH6NO4 H4C C

Computed at

2024-10-19 16:10:58

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: agm005289271).

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…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005289271
data_agm005289271
_cell_length_a     8.44459
_cell_length_b     9.05192
_cell_length_c     11.93965
_cell_angle_alpha  85.06831
_cell_angle_beta   83.94785
_cell_angle_gamma  80.26662
_cell_volume       892.34821
_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 0.83508 0.62404 0.39356 1.00000
  P2 P 0.16492 0.37596 0.60644 1.00000
  P3 P 0.31481 0.10306 0.89650 1.00000
  P4 P 0.68519 0.89694 0.10350 1.00000
  H1 H 0.89988 0.69526 0.21143 1.00000
  H2 H 0.10012 0.30474 0.78857 1.00000
  H3 H 0.01147 0.63779 0.51620 1.00000
  H4 H 0.98853 0.36221 0.48380 1.00000
  H5 H 0.35500 0.14432 0.71164 1.00000
  H6 H 0.64500 0.85568 0.28836 1.00000
  H7 H 0.54166 0.12669 0.97152 1.00000
  H8 H 0.45834 0.87331 0.02848 1.00000
  H9 H 0.68876 0.54981 0.01126 1.00000
  H10 H 0.31124 0.45019 0.98874 1.00000
  H11 H 0.82653 0.43682 0.91793 1.00000
  H12 H 0.17347 0.56318 0.08207 1.00000
  H13 H 0.64993 0.36979 0.98294 1.00000
  H14 H 0.35007 0.63021 0.01706 1.00000
  H15 H 0.75516 0.35994 0.17357 1.00000
  H16 H 0.24484 0.64006 0.82643 1.00000
  H17 H 0.92673 0.43458 0.11152 1.00000
  H18 H 0.07327 0.56542 0.88848 1.00000
  H19 H 0.83550 0.14666 0.05633 1.00000
  H20 H 0.16450 0.85334 0.94367 1.00000
  H21 H 0.00994 0.21302 0.00764 1.00000
  H22 H 0.99006 0.78698 0.99236 1.00000
  H23 H 0.05150 0.01723 0.15217 1.00000
  H24 H 0.94850 0.98277 0.84783 1.00000
  H25 H 0.90325 0.11973 0.24516 1.00000
  H26 H 0.09675 0.88027 0.75484 1.00000
  H27 H 0.18692 0.14158 0.28361 1.00000
  H28 H 0.81308 0.85842 0.71639 1.00000
  H29 H 0.22366 0.22199 0.14459 1.00000
  H30 H 0.77634 0.77801 0.85541 1.00000
  H31 H 0.07930 0.31985 0.24482 1.00000
  H32 H 0.92070 0.68015 0.75518 1.00000
  H33 H 0.78512 0.97899 0.51997 1.00000
  H34 H 0.21488 0.02101 0.48003 1.00000
  H35 H 0.59936 0.09394 0.49225 1.00000
  H36 H 0.40064 0.90606 0.50775 1.00000
  H37 H 0.78566 0.15282 0.43896 1.00000
  H38 H 0.21434 0.84718 0.56104 1.00000
  H39 H 0.66358 0.11840 0.69159 1.00000
  H40 H 0.33642 0.88160 0.30841 1.00000
  H41 H 0.84977 0.17817 0.63679 1.00000
  H42 H 0.15023 0.82183 0.36321 1.00000
  H43 H 0.51945 0.32908 0.59533 1.00000
  H44 H 0.48055 0.67092 0.40467 1.00000
  H45 H 0.69797 0.38873 0.53715 1.00000
  H46 H 0.30203 0.61127 0.46285 1.00000
  H47 H 0.57862 0.35833 0.78002 1.00000
  H48 H 0.42138 0.64167 0.21998 1.00000
  H49 H 0.76672 0.41325 0.72543 1.00000
  H50 H 0.23328 0.58675 0.27457 1.00000
  H51 H 0.55241 0.63896 0.76739 1.00000
  H52 H 0.44759 0.36104 0.23261 1.00000
  H53 H 0.62087 0.64174 0.62203 1.00000
  H54 H 0.37913 0.35826 0.37797 1.00000
  H55 H 0.43160 0.58427 0.66988 1.00000
  H56 H 0.56840 0.41573 0.33012 1.00000
  C1 C 0.74501 0.43397 0.99588 1.00000
  C2 C 0.25499 0.56603 0.00412 1.00000
  C3 C 0.83651 0.36674 0.09590 1.00000
  C4 C 0.16349 0.63326 0.90410 1.00000
  C5 C 0.00002 0.13053 0.17730 1.00000
  C6 C 0.99998 0.86947 0.82270 1.00000
  C7 C 0.12934 0.20932 0.21385 1.00000
  C8 C 0.87066 0.79068 0.78615 1.00000
  C9 C 0.72347 0.09575 0.51123 1.00000
  C10 C 0.27653 0.90425 0.48877 1.00000
  C11 C 0.72594 0.17388 0.61857 1.00000
  C12 C 0.27406 0.82612 0.38143 1.00000
  C13 C 0.64027 0.41854 0.70920 1.00000
  C14 C 0.35973 0.58146 0.29080 1.00000
  C15 C 0.55632 0.57987 0.69034 1.00000
  C16 C 0.44368 0.42013 0.30966 1.00000
  N1 N 0.92116 0.21058 0.07722 1.00000
  N2 N 0.07884 0.78942 0.92278 1.00000
  N3 N 0.64074 0.33300 0.60723 1.00000
  N4 N 0.35926 0.66700 0.39277 1.00000
  O1 O 0.66935 0.71648 0.37831 1.00000
  O2 O 0.33065 0.28352 0.62169 1.00000
  O3 O 0.83371 0.45955 0.43543 1.00000
  O4 O 0.16629 0.54045 0.56457 1.00000
  O5 O 0.94733 0.62769 0.27783 1.00000
  O6 O 0.05267 0.37231 0.72217 1.00000
  O7 O 0.91704 0.70451 0.48041 1.00000
  O8 O 0.08296 0.29549 0.51959 1.00000
  O9 O 0.15517 0.21241 0.89605 1.00000
  O10 O 0.84483 0.78759 0.10395 1.00000
  O11 O 0.30614 0.95796 0.97089 1.00000
  O12 O 0.69386 0.04204 0.02911 1.00000
  O13 O 0.37398 0.05702 0.77146 1.00000
  O14 O 0.62602 0.94298 0.22854 1.00000
  O15 O 0.44385 0.19096 0.93752 1.00000
  O16 O 0.55615 0.80904 0.06248 1.00000
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