Navigation

HEAS Data Platform · Materials Science Database

Y(PO3)3

Alexandria ALEX

Alex-ID: agm005995023 · Space group: C222_1 (#20)

Alexandria Database API

Basic Information

Formula
Y(PO3)3
Alex-ID
agm005995023
Elements
3
Sites
26
Space group
C222_1 (#20)
Crystal system
orthorhombic
Volume
341.12
ų
Cell a
6.9815
Å
Cell b
6.9815
Å
Cell c
7.2461
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(PO3)3
Y
2.00 · 7.7%
P
6.00 · 23.1%
O
18.00 · 69.2%

Energy & Stability

Energy above hull
0.0331
eV/atom
Formation energy
-2.9877
eV/atom
Corrected total energy
-212.3145
eV
Raw total energy
-199.6733
eV

Electronic Structure

Indirect band gap
5.5228
eV
Direct band gap
5.5260
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C9_48_spg20

Decomposition

Y(PO3)3

Computed at

2023-08-10 06:12:09.479529

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: agm005995023).

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 agm005995023
data_agm005995023
_cell_length_a     6.98152
_cell_length_b     6.98152
_cell_length_c     7.24605
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.01805
_cell_volume       341.12111
_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 0.62710 0.62710 0.00000 1.00000
  Y2 Y 0.37290 0.37290 0.50000 1.00000
  P1 P 0.16613 0.80957 0.04277 1.00000
  P2 P 0.83387 0.19043 0.54277 1.00000
  P3 P 0.80957 0.16613 0.95723 1.00000
  P4 P 0.19043 0.83387 0.45723 1.00000
  P5 P 0.25024 0.25024 0.00000 1.00000
  P6 P 0.74976 0.74976 0.50000 1.00000
  O1 O 0.24864 0.02731 0.95263 1.00000
  O2 O 0.75136 0.97269 0.45263 1.00000
  O3 O 0.02731 0.24864 0.04737 1.00000
  O4 O 0.97269 0.75136 0.54737 1.00000
  O5 O 0.32906 0.36769 0.82773 1.00000
  O6 O 0.67094 0.63231 0.32773 1.00000
  O7 O 0.36769 0.32906 0.17227 1.00000
  O8 O 0.63231 0.67094 0.67227 1.00000
  O9 O 0.29180 0.67099 0.46918 1.00000
  O10 O 0.70820 0.32901 0.96918 1.00000
  O11 O 0.67099 0.29180 0.53082 1.00000
  O12 O 0.32901 0.70820 0.03082 1.00000
  O13 O 0.28786 0.03258 0.53711 1.00000
  O14 O 0.71214 0.96742 0.03711 1.00000
  O15 O 0.03258 0.28786 0.46289 1.00000
  O16 O 0.96742 0.71214 0.96289 1.00000
  O17 O 0.12915 0.87085 0.25000 1.00000
  O18 O 0.87085 0.12915 0.75000 1.00000
Get direct link