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HEAS Data Platform · Materials Science Database

YP4HO12

Alexandria ALEX

Alex-ID: agm006752641 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
YP4HO12
Alex-ID
agm006752641
Elements
4
Sites
72
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
970.38
ų
Cell a
9.8570
Å
Cell b
7.2615
Å
Cell c
13.8570
Å
α angle
90.00
°
β angle
101.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YP4HO12
Y
4.00 · 5.6%
P
16.00 · 22.2%
H
4.00 · 5.6%
O
48.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.7923
eV/atom
Corrected total energy
-564.4092
eV
Raw total energy
-530.6993
eV

Electronic Structure

Indirect band gap
5.6263
eV
Direct band gap
5.6263
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

ABC4D12_48_spg14

Decomposition

YP5O14 PH3O4 Y(PO3)3

Computed at

2024-12-25 04:08:05

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: agm006752641).

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 agm006752641
data_agm006752641
_cell_length_a     9.85697
_cell_length_b     7.26149
_cell_length_c     13.85704
_cell_angle_alpha  90.00000
_cell_angle_beta   101.93852
_cell_angle_gamma  90.00000
_cell_volume       970.38306
_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
  Y1 Y 0.55856 0.05983 0.23044 1.00000
  Y2 Y 0.94144 0.55983 0.76956 1.00000
  Y3 Y 0.44144 0.94017 0.76956 1.00000
  Y4 Y 0.05856 0.44017 0.23044 1.00000
  P1 P 0.78870 0.78179 0.11483 1.00000
  P2 P 0.71130 0.28179 0.88517 1.00000
  P3 P 0.21130 0.21821 0.88517 1.00000
  P4 P 0.28870 0.71821 0.11483 1.00000
  P5 P 0.71404 0.39202 0.09199 1.00000
  P6 P 0.78596 0.89202 0.90801 1.00000
  P7 P 0.28596 0.60798 0.90801 1.00000
  P8 P 0.21404 0.10798 0.09199 1.00000
  P9 P 0.63002 0.68603 0.40165 1.00000
  P10 P 0.86998 0.18603 0.59835 1.00000
  P11 P 0.36998 0.31397 0.59835 1.00000
  P12 P 0.13002 0.81397 0.40165 1.00000
  P13 P 0.80825 0.35368 0.39697 1.00000
  P14 P 0.69175 0.85368 0.60303 1.00000
  P15 P 0.19175 0.64632 0.60303 1.00000
  P16 P 0.30825 0.14632 0.39697 1.00000
  H1 H 0.94890 0.85113 0.28931 1.00000
  H2 H 0.55110 0.35113 0.71069 1.00000
  H3 H 0.05110 0.14887 0.71069 1.00000
  H4 H 0.44890 0.64887 0.28931 1.00000
  O1 O 0.86745 0.35687 0.11690 1.00000
  O2 O 0.63255 0.85687 0.88310 1.00000
  O3 O 0.13255 0.64313 0.88310 1.00000
  O4 O 0.36745 0.14313 0.11690 1.00000
  O5 O 0.70151 0.93884 0.13701 1.00000
  O6 O 0.79849 0.43884 0.86299 1.00000
  O7 O 0.29849 0.06116 0.86299 1.00000
  O8 O 0.20151 0.56116 0.13701 1.00000
  O9 O 0.60110 0.77038 0.50162 1.00000
  O10 O 0.89890 0.27038 0.49838 1.00000
  O11 O 0.39890 0.22962 0.49838 1.00000
  O12 O 0.10110 0.72962 0.50162 1.00000
  O13 O 0.67489 0.82745 0.33700 1.00000
  O14 O 0.82511 0.32745 0.66300 1.00000
  O15 O 0.32511 0.17255 0.66300 1.00000
  O16 O 0.17489 0.67255 0.33700 1.00000
  O17 O 0.91190 0.72478 0.19398 1.00000
  O18 O 0.58810 0.22478 0.80602 1.00000
  O19 O 0.08810 0.27522 0.80602 1.00000
  O20 O 0.41190 0.77522 0.19398 1.00000
  O21 O 0.85050 0.82394 0.01867 1.00000
  O22 O 0.64950 0.32394 0.98133 1.00000
  O23 O 0.14950 0.17606 0.98133 1.00000
  O24 O 0.35050 0.67606 0.01867 1.00000
  O25 O 0.62305 0.31835 0.15659 1.00000
  O26 O 0.87695 0.81835 0.84341 1.00000
  O27 O 0.37695 0.68165 0.84341 1.00000
  O28 O 0.12305 0.18165 0.15659 1.00000
  O29 O 0.90941 0.41603 0.33745 1.00000
  O30 O 0.59059 0.91603 0.66255 1.00000
  O31 O 0.09059 0.58397 0.66255 1.00000
  O32 O 0.40941 0.08397 0.33745 1.00000
  O33 O 0.74378 0.53456 0.44120 1.00000
  O34 O 0.75622 0.03456 0.55880 1.00000
  O35 O 0.25622 0.46544 0.55880 1.00000
  O36 O 0.24378 0.96544 0.44120 1.00000
  O37 O 0.69397 0.22413 0.35560 1.00000
  O38 O 0.80603 0.72413 0.64440 1.00000
  O39 O 0.30603 0.77587 0.64440 1.00000
  O40 O 0.19397 0.27587 0.35560 1.00000
  O41 O 0.68605 0.61134 0.08198 1.00000
  O42 O 0.81395 0.11134 0.91802 1.00000
  O43 O 0.31395 0.38866 0.91802 1.00000
  O44 O 0.18605 0.88866 0.08198 1.00000
  O45 O 0.99386 0.91535 0.35422 1.00000
  O46 O 0.50614 0.41535 0.64578 1.00000
  O47 O 0.00614 0.08465 0.64578 1.00000
  O48 O 0.49386 0.58465 0.35422 1.00000
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