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YP(H2O3)2

Alexandria ALEX

Alex-ID: agm005274499 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
YP(H2O3)2
Alex-ID
agm005274499
Elements
4
Sites
24
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
238.03
ų
Cell a
8.1364
Å
Cell b
8.1364
Å
Cell c
5.6090
Å
α angle
80.58
°
β angle
80.58
°
γ angle
134.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YP(H2O3)2
Y
2.00 · 8.3%
P
2.00 · 8.3%
H
8.00 · 33.3%
O
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0205
eV/atom
Formation energy
-2.4145
eV/atom
Corrected total energy
-167.1093
eV
Raw total energy
-158.6819
eV

Electronic Structure

Indirect band gap
5.7764
eV
Direct band gap
5.7895
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D6_7_spg15

Decomposition

YPO4 H2O

Computed at

2023-05-09 13:45:40.805159

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: agm005274499).

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 agm005274499
data_agm005274499
_cell_length_a     8.13644
_cell_length_b     8.13644
_cell_length_c     5.60899
_cell_angle_alpha  80.58475
_cell_angle_beta   80.58475
_cell_angle_gamma  134.87413
_cell_volume       238.02766
_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 0.83002 0.16998 0.75000 1.00000
  Y2 Y 0.16998 0.83002 0.25000 1.00000
  P1 P 0.33128 0.66872 0.75000 1.00000
  P2 P 0.66872 0.33128 0.25000 1.00000
  H1 H 0.66998 0.84195 0.26767 1.00000
  H2 H 0.15805 0.33002 0.23233 1.00000
  H3 H 0.33002 0.15805 0.73233 1.00000
  H4 H 0.84195 0.66998 0.76767 1.00000
  H5 H 0.75116 0.75747 0.08780 1.00000
  H6 H 0.24253 0.24884 0.41220 1.00000
  H7 H 0.24884 0.24253 0.91220 1.00000
  H8 H 0.75747 0.75116 0.58780 1.00000
  O1 O 0.16726 0.39087 0.91851 1.00000
  O2 O 0.60913 0.83274 0.58149 1.00000
  O3 O 0.83274 0.60913 0.08149 1.00000
  O4 O 0.39087 0.16726 0.41851 1.00000
  O5 O 0.18592 0.64051 0.58024 1.00000
  O6 O 0.35949 0.81408 0.91976 1.00000
  O7 O 0.81408 0.35949 0.41976 1.00000
  O8 O 0.64051 0.18592 0.08024 1.00000
  O9 O 0.71729 0.85355 0.08475 1.00000
  O10 O 0.14645 0.28271 0.41525 1.00000
  O11 O 0.28271 0.14645 0.91525 1.00000
  O12 O 0.85355 0.71729 0.58475 1.00000
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