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AlP3H10O11

Alexandria ALEX

Alex-ID: agm005223070 · Space group: Pna2_1 (#33)

Alexandria Database API

Basic Information

Formula
AlP3H10O11
Alex-ID
agm005223070
Elements
4
Sites
100
Space group
Pna2_1 (#33)
Crystal system
orthorhombic
Volume
1,067.32
ų
Cell a
8.4204
Å
Cell b
19.6025
Å
Cell c
6.4662
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlP3H10O11
Al
4.00 · 4.0%
P
12.00 · 12.0%
H
40.00 · 40.0%
O
44.00 · 44.0%

Energy & Stability

Energy above hull
0.0323
eV/atom
Formation energy
-1.8438
eV/atom
Corrected total energy
-612.0307
eV
Raw total energy
-581.1299
eV

Electronic Structure

Indirect band gap
6.2857
eV
Direct band gap
6.3050
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C10D11_1_spg33

Decomposition

PH3O4 AlPO4 P H2O

Computed at

2024-10-04 13:26:42

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: agm005223070).

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 agm005223070
data_agm005223070
_cell_length_a     8.42038
_cell_length_b     19.60246
_cell_length_c     6.46623
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1067.31673
_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
  Al1 Al 0.73929 0.94030 0.19847 1.00000
  Al2 Al 0.26071 0.05970 0.69847 1.00000
  Al3 Al 0.76071 0.44030 0.69847 1.00000
  Al4 Al 0.23929 0.55970 0.19847 1.00000
  P1 P 0.94303 0.06814 0.99768 1.00000
  P2 P 0.05697 0.93186 0.49768 1.00000
  P3 P 0.55697 0.56814 0.49768 1.00000
  P4 P 0.44303 0.43186 0.99768 1.00000
  P5 P 0.38041 0.94577 0.03293 1.00000
  P6 P 0.61959 0.05423 0.53293 1.00000
  P7 P 0.11959 0.44577 0.53293 1.00000
  P8 P 0.88041 0.55423 0.03293 1.00000
  P9 P 0.66854 0.81387 0.49959 1.00000
  P10 P 0.33146 0.18613 0.99959 1.00000
  P11 P 0.83146 0.31387 0.99959 1.00000
  P12 P 0.16854 0.68613 0.49959 1.00000
  H1 H 0.82888 0.12003 0.99271 1.00000
  H2 H 0.17112 0.87997 0.49271 1.00000
  H3 H 0.67112 0.62003 0.49271 1.00000
  H4 H 0.32888 0.37997 0.99271 1.00000
  H5 H 0.32165 0.97175 0.21995 1.00000
  H6 H 0.67835 0.02825 0.71995 1.00000
  H7 H 0.17835 0.47175 0.71995 1.00000
  H8 H 0.82165 0.52825 0.21995 1.00000
  H9 H 0.83195 0.79900 0.48876 1.00000
  H10 H 0.16805 0.20100 0.98876 1.00000
  H11 H 0.66805 0.29900 0.98876 1.00000
  H12 H 0.33195 0.70100 0.48876 1.00000
  H13 H 0.06291 0.03987 0.30248 1.00000
  H14 H 0.93709 0.96013 0.80248 1.00000
  H15 H 0.43709 0.53987 0.80248 1.00000
  H16 H 0.56291 0.46013 0.30248 1.00000
  H17 H 0.23532 0.84751 0.00776 1.00000
  H18 H 0.76468 0.15249 0.50776 1.00000
  H19 H 0.26468 0.34751 0.50776 1.00000
  H20 H 0.73532 0.65249 0.00776 1.00000
  H21 H 0.59313 0.74550 0.23711 1.00000
  H22 H 0.40687 0.25450 0.73711 1.00000
  H23 H 0.90687 0.24550 0.73711 1.00000
  H24 H 0.09313 0.75450 0.23711 1.00000
  H25 H 0.87383 0.87839 0.90529 1.00000
  H26 H 0.12617 0.12161 0.40529 1.00000
  H27 H 0.62617 0.37839 0.40529 1.00000
  H28 H 0.37383 0.62161 0.90529 1.00000
  H29 H 0.70632 0.84685 0.90701 1.00000
  H30 H 0.29368 0.15315 0.40701 1.00000
  H31 H 0.79368 0.34685 0.40701 1.00000
  H32 H 0.20632 0.65315 0.90701 1.00000
  H33 H 0.08737 0.75059 0.88708 1.00000
  H34 H 0.91263 0.24941 0.38708 1.00000
  H35 H 0.41263 0.25059 0.38708 1.00000
  H36 H 0.58737 0.74941 0.88708 1.00000
  H37 H 0.97246 0.80083 0.01261 1.00000
  H38 H 0.02754 0.19917 0.51261 1.00000
  H39 H 0.52754 0.30083 0.51261 1.00000
  H40 H 0.47246 0.69917 0.01261 1.00000
  O1 O 0.86273 0.99759 0.99382 1.00000
  O2 O 0.13727 0.00241 0.49382 1.00000
  O3 O 0.63727 0.49759 0.49382 1.00000
  O4 O 0.36273 0.50241 0.99382 1.00000
  O5 O 0.02832 0.08010 0.21221 1.00000
  O6 O 0.97168 0.91990 0.71221 1.00000
  O7 O 0.47168 0.58010 0.71221 1.00000
  O8 O 0.52832 0.41990 0.21221 1.00000
  O9 O 0.05442 0.07799 0.81664 1.00000
  O10 O 0.94558 0.92201 0.31664 1.00000
  O11 O 0.44558 0.57799 0.31664 1.00000
  O12 O 0.55442 0.42201 0.81664 1.00000
  O13 O 0.55972 0.95363 0.03359 1.00000
  O14 O 0.44028 0.04637 0.53359 1.00000
  O15 O 0.94028 0.45363 0.53359 1.00000
  O16 O 0.05972 0.54637 0.03359 1.00000
  O17 O 0.29408 0.98148 0.85650 1.00000
  O18 O 0.70592 0.01852 0.35650 1.00000
  O19 O 0.20592 0.48148 0.35650 1.00000
  O20 O 0.79408 0.51852 0.85650 1.00000
  O21 O 0.34336 0.86682 0.03296 1.00000
  O22 O 0.65664 0.13318 0.53296 1.00000
  O23 O 0.15664 0.36682 0.53296 1.00000
  O24 O 0.84336 0.63318 0.03296 1.00000
  O25 O 0.64016 0.88039 0.38124 1.00000
  O26 O 0.35984 0.11961 0.88124 1.00000
  O27 O 0.85984 0.38039 0.88124 1.00000
  O28 O 0.14016 0.61961 0.38124 1.00000
  O29 O 0.61436 0.81344 0.72370 1.00000
  O30 O 0.38564 0.18656 0.22370 1.00000
  O31 O 0.88564 0.31344 0.22370 1.00000
  O32 O 0.11436 0.68656 0.72370 1.00000
  O33 O 0.58246 0.75153 0.39212 1.00000
  O34 O 0.41754 0.24847 0.89212 1.00000
  O35 O 0.91754 0.25153 0.89212 1.00000
  O36 O 0.08246 0.74847 0.39212 1.00000
  O37 O 0.79376 0.86306 0.00701 1.00000
  O38 O 0.20624 0.13694 0.50701 1.00000
  O39 O 0.70624 0.36306 0.50701 1.00000
  O40 O 0.29376 0.63694 0.00701 1.00000
  O41 O 0.08305 0.78502 0.00308 1.00000
  O42 O 0.91695 0.21498 0.50308 1.00000
  O43 O 0.41695 0.28502 0.50308 1.00000
  O44 O 0.58305 0.71498 0.00308 1.00000
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