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LiY3(PO4)3

Alexandria ALEX

Alex-ID: agm005229005 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
LiY3(PO4)3
Alex-ID
agm005229005
Elements
4
Sites
19
Space group
C2 (#5)
Crystal system
monoclinic
Volume
270.34
ų
Cell a
6.9037
Å
Cell b
6.9037
Å
Cell c
6.4765
Å
α angle
89.87
°
β angle
89.87
°
γ angle
118.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiY3(PO4)3
Li
1.00 · 5.3%
Y
3.00 · 15.8%
P
3.00 · 15.8%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.2093
eV/atom
Formation energy
-3.1723
eV/atom
Corrected total energy
-157.3041
eV
Raw total energy
-148.8766
eV

Electronic Structure

Indirect band gap
0.1314
eV
Direct band gap
0.5041
eV
DOS at Fermi level
0.3590
Total magnetisation
0.9932
μB

Additional Information

Prototype ID

AB3C3D12_44_spg5

Decomposition

Li3PO4 YPO4 Y2O3 P

Computed at

2023-05-07 21:06:26.190392

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: agm005229005).

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 agm005229005
data_agm005229005
_cell_length_a     6.90367
_cell_length_b     6.90367
_cell_length_c     6.47653
_cell_angle_alpha  89.87183
_cell_angle_beta   89.87183
_cell_angle_gamma  118.85731
_cell_volume       270.34314
_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
  Li1 Li 0.69735 0.30265 0.00000 1.00000
  Y1 Y 0.06118 0.59034 0.23848 1.00000
  Y2 Y 0.49867 0.50133 0.50000 1.00000
  Y3 Y 0.40966 0.93882 0.76152 1.00000
  P1 P 0.96251 0.45226 0.68406 1.00000
  P2 P 0.49174 0.50826 0.00000 1.00000
  P3 P 0.54774 0.03749 0.31594 1.00000
  O1 O 0.14213 0.44139 0.54609 1.00000
  O2 O 0.53186 0.68776 0.83580 1.00000
  O3 O 0.38473 0.92677 0.13210 1.00000
  O4 O 0.84847 0.55189 0.54172 1.00000
  O5 O 0.43686 0.30027 0.86449 1.00000
  O6 O 0.77637 0.20526 0.23449 1.00000
  O7 O 0.44811 0.15153 0.45828 1.00000
  O8 O 0.69973 0.56314 0.13551 1.00000
  O9 O 0.79474 0.22363 0.76551 1.00000
  O10 O 0.55861 0.85787 0.45391 1.00000
  O11 O 0.31224 0.46814 0.16420 1.00000
  O12 O 0.07323 0.61527 0.86790 1.00000
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