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Y(PO3)4

Alexandria ALEX

Alex-ID: agm012887765 · Space group: I4/m (#87)

Alexandria Database API

Basic Information

Formula
Y(PO3)4
Alex-ID
agm012887765
Elements
3
Sites
34
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
471.17
ų
Cell a
8.9012
Å
Cell b
8.9012
Å
Cell c
8.9012
Å
α angle
123.32
°
β angle
123.32
°
γ angle
84.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(PO3)4
Y
2.00 · 5.9%
P
8.00 · 23.5%
O
24.00 · 70.6%

Energy & Stability

Energy above hull
0.0499
eV/atom
Formation energy
-2.7690
eV/atom
Corrected total energy
-269.3474
eV
Raw total energy
-252.4924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0454
eV
DOS at Fermi level
13.8087
Total magnetisation
2.1979
μB

Additional Information

Prototype ID

AB4C12_69_spg12

Decomposition

YP5O14 Y(PO3)3 O2

Computed at

2024-11-17 09:57:36.442059

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: agm012887765).

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 agm012887765
data_agm012887765
_cell_length_a     8.90117
_cell_length_b     8.90117
_cell_length_c     8.90117
_cell_angle_alpha  123.31707
_cell_angle_beta   123.31707
_cell_angle_gamma  84.34469
_cell_volume       471.17241
_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 0.28069 0.28069 0.00000 1.00000
  Y2 Y 0.71931 0.71931 0.00000 1.00000
  P1 P 0.23065 0.47093 0.47235 1.00000
  P2 P 0.99858 0.75830 0.52765 1.00000
  P3 P 0.47093 0.99858 0.24028 1.00000
  P4 P 0.76935 0.52907 0.52765 1.00000
  P5 P 0.24170 0.76935 0.24028 1.00000
  P6 P 0.75830 0.23065 0.75972 1.00000
  P7 P 0.00142 0.24170 0.47235 1.00000
  P8 P 0.52907 0.00142 0.75972 1.00000
  O1 O 0.93313 0.68680 0.61993 1.00000
  O2 O 0.83684 0.70994 0.30520 1.00000
  O3 O 0.06687 0.31320 0.38007 1.00000
  O4 O 0.68680 0.06687 0.75367 1.00000
  O5 O 0.24698 0.39981 0.28737 1.00000
  O6 O 0.04038 0.75302 0.15283 1.00000
  O7 O 0.35867 0.85867 0.50000 1.00000
  O8 O 0.11244 0.95962 0.71263 1.00000
  O9 O 0.95962 0.24698 0.84717 1.00000
  O10 O 0.16316 0.29006 0.69480 1.00000
  O11 O 0.31320 0.93313 0.24633 1.00000
  O12 O 0.29006 0.59526 0.12690 1.00000
  O13 O 0.75302 0.60019 0.71263 1.00000
  O14 O 0.64133 0.14133 0.50000 1.00000
  O15 O 0.53163 0.83684 0.12690 1.00000
  O16 O 0.85867 0.35867 0.50000 1.00000
  O17 O 0.70994 0.40474 0.87310 1.00000
  O18 O 0.59526 0.46837 0.30520 1.00000
  O19 O 0.14133 0.64133 0.50000 1.00000
  O20 O 0.60019 0.88756 0.84717 1.00000
  O21 O 0.40474 0.53163 0.69480 1.00000
  O22 O 0.39981 0.11244 0.15283 1.00000
  O23 O 0.88756 0.04038 0.28737 1.00000
  O24 O 0.46837 0.16316 0.87310 1.00000
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